# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuLOMeOAc
_database_code_depnum_ccdc_archive 'CCDC 2112719'
loop_
_audit_author_name
_audit_author_address
'Sukanta Mandal'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2021-09-28 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H23 Cu N3 O5, H2 O1.20, 0.8(O)'
_chemical_formula_sum            'C23 H25 Cu N3 O7'
_chemical_formula_weight         519.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      Triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7650(10)
_cell_length_b                   10.2565(12)
_cell_length_c                   13.7578(15)
_cell_angle_alpha                85.880(3)
_cell_angle_beta                 74.947(3)
_cell_angle_gamma                75.207(3)
_cell_volume                     1154.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5310
_cell_measurement_theta_min      1.533
_cell_measurement_theta_max      28.189

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_F_000             538
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.995
_shelx_estimated_absorpt_T_min   0.877
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15646
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.533
_diffrn_reflns_theta_max         28.189
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             5310
_reflns_number_gt                4636
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker Saint Plus'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Ortep-3 for Windows ver 2014.1 University of Glasgow 2014'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0605P)²+0.9275P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5310
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1132
_refine_ls_wR_factor_gt          0.1057
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.36711(3) 0.84316(3) 0.21867(2) 0.01258(10) Uani 1 1 d . . . . .
O3 O 0.3799(2) 1.01913(17) 0.25436(12) 0.0188(3) Uani 1 1 d . . . . .
N1 N 0.3600(2) 0.65643(19) 0.18008(14) 0.0135(4) Uani 1 1 d . . . . .
O1 O 0.60202(19) 0.77610(17) 0.16983(12) 0.0170(3) Uani 1 1 d . . . . .
O4 O 0.3758(2) 0.92914(18) 0.40644(13) 0.0217(4) Uani 1 1 d . . . . .
O2 O 0.7916(2) 0.60645(19) 0.08507(13) 0.0258(4) Uani 1 1 d . . . . .
N2 N 0.1286(2) 0.8559(2) 0.27867(14) 0.0154(4) Uani 1 1 d . . . . .
N3 N 0.2866(2) 0.8883(2) 0.06650(14) 0.0146(4) Uani 1 1 d . . . . .
C22 C 0.3957(3) 1.0199(2) 0.34466(18) 0.0174(5) Uani 1 1 d . . . . .
O5 O 0.8736(3) 0.4542(2) 0.44831(18) 0.0401(5) Uani 1 1 d . . . . .
C10 C 0.1525(3) 0.7782(3) -0.02248(18) 0.0197(5) Uani 1 1 d . . . . .
H10 H 0.105429 0.707741 -0.026346 0.024 Uiso 1 1 calc R U . . .
C12 C 0.2336(3) 0.9788(3) -0.08968(18) 0.0201(5) Uani 1 1 d . . . . .
H12 H 0.241253 1.044928 -0.139400 0.024 Uiso 1 1 calc R U . . .
C9 C 0.2170(3) 0.7885(2) 0.05832(17) 0.0155(4) Uani 1 1 d . . . . .
C15 C 0.4926(3) 0.5233(2) 0.30891(17) 0.0154(4) Uani 1 1 d . . . . .
C1 C 0.6473(3) 0.6665(2) 0.11979(17) 0.0172(5) Uani 1 1 d . . . . .
C5 C -0.0858(3) 0.7613(3) 0.26077(18) 0.0204(5) Uani 1 1 d . . . . .
H5 H -0.119563 0.700153 0.229583 0.024 Uiso 1 1 calc R U . . .
C3 C 0.2041(3) 0.6925(2) 0.14740(17) 0.0158(4) Uani 1 1 d . . . . .
H3 H 0.174974 0.611659 0.131810 0.019 Uiso 1 1 calc R U . . .
C13 C 0.2953(3) 0.9809(2) -0.00677(18) 0.0179(5) Uani 1 1 d . . . . .
H13 H 0.344661 1.049536 -0.002000 0.022 Uiso 1 1 calc R U . . .
C4 C 0.0749(3) 0.7703(2) 0.23376(16) 0.0157(4) Uani 1 1 d . . . . .
C7 C -0.1409(3) 0.9349(3) 0.38185(19) 0.0255(6) Uani 1 1 d . . . . .
H7 H -0.212770 0.992376 0.432084 0.031 Uiso 1 1 calc R U . . .
C14 C 0.3497(3) 0.5517(2) 0.26206(18) 0.0182(5) Uani 1 1 d . . . . .
H14A H 0.345127 0.468787 0.234443 0.022 Uiso 1 1 calc R U . . .
H14B H 0.249795 0.582230 0.313876 0.022 Uiso 1 1 calc R U . . .
C11 C 0.1607(3) 0.8766(3) -0.09698(18) 0.0230(5) Uani 1 1 d . . . . .
H11 H 0.117287 0.873786 -0.151502 0.028 Uiso 1 1 calc R U . . .
C16 C 0.4963(3) 0.6097(2) 0.38167(17) 0.0189(5) Uani 1 1 d . . . . .
H16 H 0.410594 0.685490 0.400652 0.023 Uiso 1 1 calc R U . . .
C20 C 0.6205(3) 0.4114(3) 0.28237(18) 0.0202(5) Uani 1 1 d . . . . .
H20 H 0.619143 0.353044 0.234035 0.024 Uiso 1 1 calc R U . . .
C17 C 0.6249(3) 0.5842(3) 0.42550(19) 0.0230(5) Uani 1 1 d . . . . .
H17 H 0.626351 0.643055 0.473397 0.028 Uiso 1 1 calc R U . . .
C6 C -0.1952(3) 0.8465(3) 0.33596(19) 0.0249(6) Uani 1 1 d . . . . .
H6 H -0.304170 0.843772 0.355152 0.030 Uiso 1 1 calc R U . . .
C18 C 0.7537(3) 0.4701(3) 0.3985(2) 0.0248(5) Uani 1 1 d . . . . .
C2 C 0.5119(3) 0.6117(2) 0.09924(17) 0.0171(5) Uani 1 1 d . . . . .
H2A H 0.492633 0.644441 0.034511 0.021 Uiso 1 1 calc R U . . .
H2B H 0.544725 0.513925 0.097185 0.021 Uiso 1 1 calc R U . . .
C8 C 0.0226(3) 0.9367(3) 0.35189(18) 0.0210(5) Uani 1 1 d . . . . .
H8 H 0.059670 0.995340 0.383328 0.025 Uiso 1 1 calc R U . . .
C23 C 0.4452(4) 1.1411(3) 0.3715(2) 0.0274(6) Uani 1 1 d . . . . .
H23A H 0.455160 1.201541 0.314893 0.041 Uiso 1 1 calc R U . . .
H23B H 0.363908 1.186740 0.427777 0.041 Uiso 1 1 calc R U . . .
H23C H 0.547964 1.111769 0.388852 0.041 Uiso 1 1 calc R U . . .
C19 C 0.7522(3) 0.3836(3) 0.3265(2) 0.0250(5) Uani 1 1 d . . . . .
H19 H 0.837744 0.307743 0.307655 0.030 Uiso 1 1 calc R U . . .
C21 C 1.0041(5) 0.3365(5) 0.4263(4) 0.0796(17) Uani 1 1 d . . . . .
H21A H 1.080157 0.336482 0.465500 0.119 Uiso 1 1 calc R U . . .
H21B H 0.961832 0.257866 0.442640 0.119 Uiso 1 1 calc R U . . .
H21C H 1.058229 0.335799 0.356034 0.119 Uiso 1 1 calc R U . . .
O1W O 0.3744(3) 1.2556(3) 0.13301(17) 0.0338(5) Uani 1 1 d . . . . .
O2WA O 0.0671(3) 0.4123(3) 0.11862(19) 0.0344(6) Uani 0.8 1 d . . P A 1
O2WB O 0.1785(12) 0.2895(11) 0.1501(7) 0.031(2) Uani 0.2 1 d . . P B 2
H1WA H 0.383(5) 1.188(5) 0.163(3) 0.054(13) Uiso 1 1 d . . . . .
H1WB H 0.292(6) 1.288(5) 0.130(3) 0.060(15) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.9418(17) . ?
Cu1 O1 1.9464(16) . ?
Cu1 N2 2.0124(18) . ?
Cu1 N1 2.0442(19) . ?
Cu1 N3 2.3571(19) . ?
O3 C22 1.286(3) . ?
N1 C2 1.488(3) . ?
N1 C3 1.497(3) . ?
N1 C14 1.502(3) . ?
O1 C1 1.280(3) . ?
O4 C22 1.230(3) . ?
O2 C1 1.240(3) . ?
N2 C8 1.344(3) . ?
N2 C4 1.346(3) . ?
N3 C13 1.336(3) . ?
N3 C9 1.343(3) . ?
C22 C23 1.514(3) . ?
O5 C18 1.368(3) . ?
O5 C21 1.423(4) . ?
C10 C11 1.387(4) . ?
C10 C9 1.393(3) . ?
C10 H10 0.9300 . ?
C12 C11 1.382(4) . ?
C12 C13 1.387(3) . ?
C12 H12 0.9300 . ?
C9 C3 1.515(3) . ?
C15 C20 1.378(3) . ?
C15 C16 1.395(3) . ?
C15 C14 1.509(3) . ?
C1 C2 1.530(3) . ?
C5 C4 1.386(3) . ?
C5 C6 1.393(4) . ?
C5 H5 0.9300 . ?
C3 C4 1.519(3) . ?
C3 H3 0.9800 . ?
C13 H13 0.9300 . ?
C7 C6 1.380(4) . ?
C7 C8 1.389(3) . ?
C7 H7 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C11 H11 0.9300 . ?
C16 C17 1.372(3) . ?
C16 H16 0.9300 . ?
C20 C19 1.398(3) . ?
C20 H20 0.9300 . ?
C17 C18 1.397(4) . ?
C17 H17 0.9300 . ?
C6 H6 0.9300 . ?
C18 C19 1.381(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C8 H8 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C19 H19 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O1W O2WB 1.620(10) 1_565 ?
O1W H1WA 0.78(5) . ?
O1W H1WB 0.73(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cu1 O1 94.24(7) . . ?
O3 Cu1 N2 100.10(8) . . ?
O1 Cu1 N2 163.42(8) . . ?
O3 Cu1 N1 178.54(7) . . ?
O1 Cu1 N1 84.30(7) . . ?
N2 Cu1 N1 81.33(8) . . ?
O3 Cu1 N3 102.50(7) . . ?
O1 Cu1 N3 101.47(7) . . ?
N2 Cu1 N3 83.58(7) . . ?
N1 Cu1 N3 77.91(7) . . ?
C22 O3 Cu1 111.61(15) . . ?
C2 N1 C3 116.07(17) . . ?
C2 N1 C14 110.18(18) . . ?
C3 N1 C14 109.21(17) . . ?
C2 N1 Cu1 104.22(13) . . ?
C3 N1 Cu1 99.81(13) . . ?
C14 N1 Cu1 117.23(14) . . ?
C1 O1 Cu1 114.76(14) . . ?
C8 N2 C4 119.06(19) . . ?
C8 N2 Cu1 129.52(16) . . ?
C4 N2 Cu1 111.40(14) . . ?
C13 N3 C9 118.2(2) . . ?
C13 N3 Cu1 136.97(16) . . ?
C9 N3 Cu1 104.79(14) . . ?
O4 C22 O3 123.9(2) . . ?
O4 C22 C23 120.6(2) . . ?
O3 C22 C23 115.5(2) . . ?
C18 O5 C21 117.0(2) . . ?
C11 C10 C9 117.8(2) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C11 C12 C13 118.7(2) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
N3 C9 C10 122.9(2) . . ?
N3 C9 C3 114.64(19) . . ?
C10 C9 C3 122.3(2) . . ?
C20 C15 C16 118.6(2) . . ?
C20 C15 C14 121.2(2) . . ?
C16 C15 C14 120.2(2) . . ?
O2 C1 O1 124.2(2) . . ?
O2 C1 C2 119.3(2) . . ?
O1 C1 C2 116.49(19) . . ?
C4 C5 C6 118.1(2) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
N1 C3 C9 110.26(17) . . ?
N1 C3 C4 106.32(17) . . ?
C9 C3 C4 106.41(19) . . ?
N1 C3 H3 111.2 . . ?
C9 C3 H3 111.2 . . ?
C4 C3 H3 111.2 . . ?
N3 C13 C12 122.7(2) . . ?
N3 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
N2 C4 C5 122.5(2) . . ?
N2 C4 C3 113.58(18) . . ?
C5 C4 C3 123.8(2) . . ?
C6 C7 C8 119.0(2) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
N1 C14 C15 112.54(18) . . ?
N1 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
N1 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C17 C16 C15 120.7(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C15 C20 C19 121.4(2) . . ?
C15 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C7 C6 C5 119.6(2) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
O5 C18 C19 125.3(2) . . ?
O5 C18 C17 115.0(2) . . ?
C19 C18 C17 119.7(2) . . ?
N1 C2 C1 109.52(18) . . ?
N1 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
N2 C8 C7 121.7(2) . . ?
N2 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C19 C20 119.2(2) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2WB O1W H1WA 96(3) 1_565 . ?
O2WB O1W H1WB 19(4) 1_565 . ?
H1WA O1W H1WB 115(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O3 C22 O4 -12.1(3) . . . . ?
Cu1 O3 C22 C23 166.55(17) . . . . ?
C13 N3 C9 C10 -0.6(3) . . . . ?
Cu1 N3 C9 C10 -179.98(19) . . . . ?
C13 N3 C9 C3 -176.82(19) . . . . ?
Cu1 N3 C9 C3 3.8(2) . . . . ?
C11 C10 C9 N3 -0.3(4) . . . . ?
C11 C10 C9 C3 175.6(2) . . . . ?
Cu1 O1 C1 O2 -177.94(19) . . . . ?
Cu1 O1 C1 C2 4.6(3) . . . . ?
C2 N1 C3 C9 -49.6(2) . . . . ?
C14 N1 C3 C9 -174.86(18) . . . . ?
Cu1 N1 C3 C9 61.63(18) . . . . ?
C2 N1 C3 C4 -164.56(18) . . . . ?
C14 N1 C3 C4 70.2(2) . . . . ?
Cu1 N1 C3 C4 -53.32(18) . . . . ?
N3 C9 C3 N1 -43.8(3) . . . . ?
C10 C9 C3 N1 139.9(2) . . . . ?
N3 C9 C3 C4 71.1(2) . . . . ?
C10 C9 C3 C4 -105.2(2) . . . . ?
C9 N3 C13 C12 0.8(3) . . . . ?
Cu1 N3 C13 C12 179.99(17) . . . . ?
C11 C12 C13 N3 -0.2(4) . . . . ?
C8 N2 C4 C5 -0.6(3) . . . . ?
Cu1 N2 C4 C5 -179.15(18) . . . . ?
C8 N2 C4 C3 175.8(2) . . . . ?
Cu1 N2 C4 C3 -2.8(2) . . . . ?
C6 C5 C4 N2 1.3(4) . . . . ?
C6 C5 C4 C3 -174.7(2) . . . . ?
N1 C3 C4 N2 39.4(3) . . . . ?
C9 C3 C4 N2 -78.1(2) . . . . ?
N1 C3 C4 C5 -144.3(2) . . . . ?
C9 C3 C4 C5 98.2(3) . . . . ?
C2 N1 C14 C15 59.1(2) . . . . ?
C3 N1 C14 C15 -172.31(19) . . . . ?
Cu1 N1 C14 C15 -59.8(2) . . . . ?
C20 C15 C14 N1 -100.6(3) . . . . ?
C16 C15 C14 N1 80.4(3) . . . . ?
C13 C12 C11 C10 -0.8(4) . . . . ?
C9 C10 C11 C12 1.0(4) . . . . ?
C20 C15 C16 C17 0.3(4) . . . . ?
C14 C15 C16 C17 179.3(2) . . . . ?
C16 C15 C20 C19 -0.1(4) . . . . ?
C14 C15 C20 C19 -179.1(2) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C8 C7 C6 C5 -0.1(4) . . . . ?
C4 C5 C6 C7 -0.9(4) . . . . ?
C21 O5 C18 C19 -2.3(5) . . . . ?
C21 O5 C18 C17 177.5(4) . . . . ?
C16 C17 C18 O5 -179.1(2) . . . . ?
C16 C17 C18 C19 0.7(4) . . . . ?
C3 N1 C2 C1 142.4(2) . . . . ?
C14 N1 C2 C1 -92.8(2) . . . . ?
Cu1 N1 C2 C1 33.8(2) . . . . ?
O2 C1 C2 N1 154.9(2) . . . . ?
O1 C1 C2 N1 -27.5(3) . . . . ?
C4 N2 C8 C7 -0.5(4) . . . . ?
Cu1 N2 C8 C7 177.75(19) . . . . ?
C6 C7 C8 N2 0.8(4) . . . . ?
O5 C18 C19 C20 179.3(3) . . . . ?
C17 C18 C19 C20 -0.5(4) . . . . ?
C15 C20 C19 C18 0.2(4) . . . . ?

_refine_diff_density_max         0.667
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.085



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuLHFla
_database_code_depnum_ccdc_archive 'CCDC 2112725'
loop_
_audit_author_name
_audit_author_address
'Sukanta Mandal'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2021-09-28 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H27 Cu N3 O5, C H2 Cl2, O'
_chemical_formula_sum            'C36 H29 Cl2 Cu N3 O6'
_chemical_formula_weight         734.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      Monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.4553(11)
_cell_length_b                   9.4294(6)
_cell_length_c                   20.5153(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.578(2)
_cell_angle_gamma                90
_cell_volume                     3183.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5586
_cell_measurement_theta_min      1.238
_cell_measurement_theta_max      24.983

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_F_000             1508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.908
_shelx_estimated_absorpt_T_min   0.877
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36525
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.238
_diffrn_reflns_theta_max         24.983
_diffrn_reflns_theta_full        24.983
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5586
_reflns_number_gt                3853
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker Saint Plus'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Ortep-3 for Windows ver 2014.1 University of Glasgow 2014'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1003P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5586
_refine_ls_number_parameters     427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1733
_refine_ls_wR_factor_gt          0.1511
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.69775(3) 0.01051(5) 0.83947(2) 0.02373(19) Uani 1 1 d . . . . .
O3 O 0.75079(17) 0.0770(3) 0.76141(14) 0.0295(7) Uani 1 1 d . . . . .
O4 O 0.83066(17) 0.0646(3) 0.87700(14) 0.0293(7) Uani 1 1 d . . . . .
N1 N 0.6408(2) -0.0627(4) 0.92060(16) 0.0246(8) Uani 1 1 d . . . . .
O1 O 0.66447(18) 0.1968(3) 0.87127(15) 0.0332(8) Uani 1 1 d . . . . .
N2 N 0.7190(2) -0.1972(4) 0.82770(17) 0.0264(8) Uani 1 1 d . . . . .
O5 O 0.9258(2) 0.3002(4) 0.73119(17) 0.0425(9) Uani 1 1 d . . . . .
C29 C 0.8611(3) 0.1346(4) 0.8328(2) 0.0276(10) Uani 1 1 d . . . . .
C28 C 0.8195(3) 0.1466(4) 0.7697(2) 0.0260(10) Uani 1 1 d . . . . .
C8 C 0.7757(3) -0.2611(5) 0.7920(2) 0.0339(11) Uani 1 1 d . . . . .
H8 H 0.808774 -0.205608 0.765772 0.041 Uiso 1 1 calc R U . . .
C35 C 0.9400(3) 0.2021(5) 0.8389(2) 0.0305(11) Uani 1 1 d . . . . .
N3 N 0.5556(2) -0.0847(5) 0.80108(19) 0.0472(12) Uani 1 1 d . . . . .
O2 O 0.5835(2) 0.3021(4) 0.9434(2) 0.0692(13) Uani 1 1 d . . . . .
C1 C 0.6124(3) 0.1955(5) 0.9174(3) 0.0408(12) Uani 1 1 d . . . . .
C34 C 0.9674(3) 0.2872(5) 0.7889(3) 0.0383(12) Uani 1 1 d . . . . .
C14 C 0.7060(3) -0.0830(5) 0.97106(19) 0.0268(10) Uani 1 1 d . . . . .
H14A H 0.745663 -0.148816 0.953822 0.032 Uiso 1 1 calc R U . . .
H14B H 0.733379 0.007172 0.977432 0.032 Uiso 1 1 calc R U . . .
C27 C 0.8549(3) 0.2249(5) 0.7211(2) 0.0324(11) Uani 1 1 d . . . . .
C4 C 0.6707(3) -0.2797(5) 0.8650(2) 0.0278(10) Uani 1 1 d . . . . .
C9 C 0.5379(3) -0.1767(6) 0.8482(3) 0.0412(13) Uani 1 1 d . . . . .
C30 C 0.9895(3) 0.1880(6) 0.8947(2) 0.0413(13) Uani 1 1 d . . . . .
H30 H 0.972232 0.132244 0.929282 0.050 Uiso 1 1 calc R U . . .
C3 C 0.6040(3) -0.1997(5) 0.8987(2) 0.0337(11) Uani 1 1 d . . . . .
H3 H 0.583395 -0.253622 0.935907 0.040 Uiso 1 1 calc R U . . .
C23 C 0.7927(5) 0.2488(7) 0.5188(3) 0.073(2) Uani 1 1 d . . . . .
H23 H 0.781711 0.250031 0.474222 0.088 Uiso 1 1 calc R U . . .
C6 C 0.7402(4) -0.4893(5) 0.8304(3) 0.0516(16) Uani 1 1 d . . . . .
H6 H 0.747957 -0.586974 0.831675 0.062 Uiso 1 1 calc R U . . .
C26 C 0.8297(3) 0.2394(5) 0.6522(2) 0.0390(12) Uani 1 1 d . . . . .
C5 C 0.6799(3) -0.4261(5) 0.8679(3) 0.0424(13) Uani 1 1 d . . . . .
H5 H 0.646671 -0.480742 0.894343 0.051 Uiso 1 1 calc R U . . .
C33 C 1.0408(3) 0.3605(6) 0.7930(3) 0.0521(15) Uani 1 1 d . . . . .
H33 H 1.057064 0.419704 0.759295 0.063 Uiso 1 1 calc R U . . .
C15 C 0.6801(3) -0.1362(6) 1.0362(2) 0.0363(12) Uani 1 1 d . . . . .
C32 C 1.0885(3) 0.3437(7) 0.8476(3) 0.0597(17) Uani 1 1 d . . . . .
H32 H 1.137969 0.391154 0.850646 0.072 Uiso 1 1 calc R U . . .
C7 C 0.7873(3) -0.4069(6) 0.7923(3) 0.0457(13) Uani 1 1 d . . . . .
H7 H 0.827105 -0.447595 0.766497 0.055 Uiso 1 1 calc R U . . .
C31 C 1.0639(3) 0.2566(6) 0.8984(3) 0.0514(15) Uani 1 1 d . . . . .
H31 H 1.097287 0.244396 0.934841 0.062 Uiso 1 1 calc R U . . .
C21 C 0.8672(3) 0.3395(6) 0.6123(3) 0.0507(15) Uani 1 1 d . . . . .
H21 H 0.904350 0.404073 0.629473 0.061 Uiso 1 1 calc R U . . .
C25 C 0.7710(4) 0.1489(6) 0.6245(2) 0.0560(16) Uani 1 1 d . . . . .
H25 H 0.743459 0.084847 0.650788 0.067 Uiso 1 1 calc R U . . .
C24 C 0.7540(5) 0.1545(7) 0.5587(3) 0.075(2) Uani 1 1 d . . . . .
H24 H 0.715478 0.093049 0.541004 0.090 Uiso 1 1 calc R U . . .
C20 C 0.6709(3) -0.0424(7) 1.0879(3) 0.0544(16) Uani 1 1 d . . . . .
H20 H 0.677738 0.054314 1.080902 0.065 Uiso 1 1 calc R U . . .
C22 C 0.8472(4) 0.3402(8) 0.5454(3) 0.069(2) Uani 1 1 d . . . . .
H22 H 0.872386 0.405800 0.518418 0.082 Uiso 1 1 calc R U . . .
C11 C 0.4183(4) -0.2380(11) 0.7869(5) 0.107(2) Uani 1 1 d . . . . .
H11 H 0.369761 -0.287537 0.782142 0.129 Uiso 1 1 calc R U . . .
C16 C 0.6668(4) -0.2800(7) 1.0473(3) 0.0632(17) Uani 1 1 d . . . . .
H16 H 0.673187 -0.344880 1.013575 0.076 Uiso 1 1 calc R U . . .
C19 C 0.6519(4) -0.0904(11) 1.1497(3) 0.084(2) Uani 1 1 d . . . . .
H19 H 0.647932 -0.026856 1.184184 0.100 Uiso 1 1 calc R U . . .
C17 C 0.6439(4) -0.3270(10) 1.1095(4) 0.092(3) Uani 1 1 d . . . . .
H17 H 0.632067 -0.422143 1.116598 0.110 Uiso 1 1 calc R U . . .
C13 C 0.5041(4) -0.0741(9) 0.7505(3) 0.076(2) Uani 1 1 d . . . . .
H13 H 0.514395 -0.003793 0.719909 0.092 Uiso 1 1 calc R U . . .
C18 C 0.6391(4) -0.2316(12) 1.1595(3) 0.092(3) Uani 1 1 d . . . . .
H18 H 0.626814 -0.263739 1.201095 0.111 Uiso 1 1 calc R U . . .
C10 C 0.4676(4) -0.2568(10) 0.8458(5) 0.107(2) Uani 1 1 d . . . . .
H10 H 0.452734 -0.317930 0.879156 0.129 Uiso 1 1 calc R U . . .
C12 C 0.4417(5) -0.1527(11) 0.7408(5) 0.107(3) Uani 1 1 d . . . . .
H12 H 0.413456 -0.148962 0.701383 0.128 Uiso 1 1 calc R U . . .
C2 C 0.5826(3) 0.0492(5) 0.9402(2) 0.0337(11) Uani 1 1 d . . . . .
H2A H 0.577149 0.049166 0.987201 0.040 Uiso 1 1 calc R U . . .
H2B H 0.529606 0.029638 0.921032 0.040 Uiso 1 1 calc R U . . .
Cl1 Cl 0.92057(7) -0.19397(13) 0.91308(6) 0.0428(3) Uani 1 1 d . . . . .
Cl2 Cl 0.89631(9) -0.48544(14) 0.95537(8) 0.0547(4) Uani 1 1 d . . . . .
C1S C 0.9638(3) -0.3632(6) 0.9196(3) 0.0547(15) Uani 1 1 d . . . . .
H1S1 H 1.013044 -0.357687 0.945804 0.066 Uiso 1 1 calc R U . . .
H1S2 H 0.978400 -0.396502 0.876546 0.066 Uiso 1 1 calc R U . . .
O1W O 0.4839(5) -0.4629(8) 0.9607(3) 0.141(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.936(3) . ?
Cu1 O1 1.954(3) . ?
Cu1 N2 2.005(4) . ?
Cu1 N1 2.039(3) . ?
Cu1 O4 2.367(3) . ?
O3 C28 1.317(5) . ?
O4 C29 1.232(5) . ?
N1 C2 1.483(6) . ?
N1 C3 1.494(6) . ?
N1 C14 1.496(5) . ?
O1 C1 1.282(6) . ?
N2 C8 1.335(5) . ?
N2 C4 1.355(5) . ?
O5 C34 1.368(6) . ?
O5 C27 1.380(6) . ?
C29 C35 1.452(6) . ?
C29 C28 1.462(6) . ?
C28 C27 1.373(6) . ?
C8 C7 1.388(7) . ?
C8 H8 0.9300 . ?
C35 C34 1.381(7) . ?
C35 C30 1.403(7) . ?
N3 C9 1.333(7) . ?
N3 C13 1.336(7) . ?
O2 C1 1.235(6) . ?
C1 C2 1.539(7) . ?
C34 C33 1.393(7) . ?
C14 C15 1.494(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C27 C26 1.477(7) . ?
C4 C5 1.390(6) . ?
C4 C3 1.506(6) . ?
C9 C10 1.382(8) . ?
C9 C3 1.511(7) . ?
C30 C31 1.387(7) . ?
C30 H30 0.9300 . ?
C3 H3 0.9800 . ?
C23 C22 1.355(10) . ?
C23 C24 1.370(9) . ?
C23 H23 0.9300 . ?
C6 C7 1.352(8) . ?
C6 C5 1.395(8) . ?
C6 H6 0.9300 . ?
C26 C21 1.397(7) . ?
C26 C25 1.404(8) . ?
C5 H5 0.9300 . ?
C33 C32 1.370(8) . ?
C33 H33 0.9300 . ?
C15 C20 1.391(7) . ?
C15 C16 1.392(8) . ?
C32 C31 1.392(8) . ?
C32 H32 0.9300 . ?
C7 H7 0.9300 . ?
C31 H31 0.9300 . ?
C21 C22 1.408(9) . ?
C21 H21 0.9300 . ?
C25 C24 1.377(7) . ?
C25 H25 0.9300 . ?
C24 H24 0.9300 . ?
C20 C19 1.384(8) . ?
C20 H20 0.9300 . ?
C22 H22 0.9300 . ?
C11 C12 1.301(12) . ?
C11 C10 1.459(12) . ?
C11 H11 0.9300 . ?
C16 C17 1.407(8) . ?
C16 H16 0.9300 . ?
C19 C18 1.364(12) . ?
C19 H19 0.9300 . ?
C17 C18 1.366(12) . ?
C17 H17 0.9300 . ?
C13 C12 1.280(11) . ?
C13 H13 0.9300 . ?
C18 H18 0.9300 . ?
C10 H10 0.9300 . ?
C12 H12 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
Cl1 C1S 1.751(6) . ?
Cl2 C1S 1.765(5) . ?
C1S H1S1 0.9700 . ?
C1S H1S2 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cu1 O1 96.61(13) . . ?
O3 Cu1 N2 97.83(14) . . ?
O1 Cu1 N2 165.54(13) . . ?
O3 Cu1 N1 178.85(13) . . ?
O1 Cu1 N1 84.20(14) . . ?
N2 Cu1 N1 81.37(14) . . ?
O3 Cu1 O4 77.08(11) . . ?
O1 Cu1 O4 87.63(12) . . ?
N2 Cu1 O4 95.04(12) . . ?
N1 Cu1 O4 103.79(12) . . ?
C28 O3 Cu1 116.7(3) . . ?
C29 O4 Cu1 104.9(3) . . ?
C2 N1 C3 115.8(3) . . ?
C2 N1 C14 111.4(3) . . ?
C3 N1 C14 112.5(3) . . ?
C2 N1 Cu1 106.5(3) . . ?
C3 N1 Cu1 103.6(2) . . ?
C14 N1 Cu1 106.0(2) . . ?
C1 O1 Cu1 115.4(3) . . ?
C8 N2 C4 117.9(4) . . ?
C8 N2 Cu1 129.1(3) . . ?
C4 N2 Cu1 112.9(3) . . ?
C34 O5 C27 119.9(4) . . ?
O4 C29 C35 122.7(4) . . ?
O4 C29 C28 120.3(4) . . ?
C35 C29 C28 116.9(4) . . ?
O3 C28 C27 123.0(4) . . ?
O3 C28 C29 117.9(4) . . ?
C27 C28 C29 119.1(4) . . ?
N2 C8 C7 122.7(5) . . ?
N2 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
C34 C35 C30 118.0(4) . . ?
C34 C35 C29 119.2(4) . . ?
C30 C35 C29 122.7(4) . . ?
C9 N3 C13 118.0(6) . . ?
O2 C1 O1 125.1(5) . . ?
O2 C1 C2 118.2(5) . . ?
O1 C1 C2 116.7(4) . . ?
O5 C34 C35 122.1(4) . . ?
O5 C34 C33 115.7(5) . . ?
C35 C34 C33 122.2(5) . . ?
C15 C14 N1 116.9(3) . . ?
C15 C14 H14A 108.1 . . ?
N1 C14 H14A 108.1 . . ?
C15 C14 H14B 108.1 . . ?
N1 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
C28 C27 O5 122.1(4) . . ?
C28 C27 C26 128.9(4) . . ?
O5 C27 C26 108.9(4) . . ?
N2 C4 C5 122.0(4) . . ?
N2 C4 C3 114.0(4) . . ?
C5 C4 C3 123.9(4) . . ?
N3 C9 C10 121.2(6) . . ?
N3 C9 C3 115.5(4) . . ?
C10 C9 C3 122.9(6) . . ?
C31 C30 C35 120.4(5) . . ?
C31 C30 H30 119.8 . . ?
C35 C30 H30 119.8 . . ?
N1 C3 C4 106.0(3) . . ?
N1 C3 C9 111.7(4) . . ?
C4 C3 C9 106.2(4) . . ?
N1 C3 H3 110.9 . . ?
C4 C3 H3 110.9 . . ?
C9 C3 H3 110.9 . . ?
C22 C23 C24 118.8(6) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C7 C6 C5 119.2(5) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C21 C26 C25 118.7(5) . . ?
C21 C26 C27 120.2(5) . . ?
C25 C26 C27 121.1(4) . . ?
C4 C5 C6 118.6(5) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C32 C33 C34 118.7(5) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C20 C15 C16 118.5(5) . . ?
C20 C15 C14 120.2(5) . . ?
C16 C15 C14 121.3(5) . . ?
C33 C32 C31 120.8(5) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C6 C7 C8 119.6(5) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C30 C31 C32 119.8(5) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C26 C21 C22 118.3(6) . . ?
C26 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
C24 C25 C26 120.3(6) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C23 C24 C25 121.4(7) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C19 C20 C15 121.2(7) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
C23 C22 C21 122.5(6) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C12 C11 C10 120.7(7) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C15 C16 C17 119.9(7) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C19 C20 119.4(7) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C18 C17 C16 119.4(8) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C12 C13 N3 125.3(9) . . ?
C12 C13 H13 117.3 . . ?
N3 C13 H13 117.3 . . ?
C19 C18 C17 121.5(7) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C9 C10 C11 114.9(8) . . ?
C9 C10 H10 122.5 . . ?
C11 C10 H10 122.5 . . ?
C13 C12 C11 119.2(9) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
N1 C2 C1 110.3(4) . . ?
N1 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
Cl1 C1S Cl2 111.7(3) . . ?
Cl1 C1S H1S1 109.3 . . ?
Cl2 C1S H1S1 109.3 . . ?
Cl1 C1S H1S2 109.3 . . ?
Cl2 C1S H1S2 109.3 . . ?
H1S1 C1S H1S2 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O4 C29 C35 173.4(3) . . . . ?
Cu1 O4 C29 C28 -9.8(4) . . . . ?
Cu1 O3 C28 C27 -166.0(3) . . . . ?
Cu1 O3 C28 C29 16.5(5) . . . . ?
O4 C29 C28 O3 -2.1(6) . . . . ?
C35 C29 C28 O3 174.9(4) . . . . ?
O4 C29 C28 C27 -179.8(4) . . . . ?
C35 C29 C28 C27 -2.8(6) . . . . ?
C4 N2 C8 C7 -0.8(6) . . . . ?
Cu1 N2 C8 C7 175.0(3) . . . . ?
O4 C29 C35 C34 -175.4(4) . . . . ?
C28 C29 C35 C34 7.7(6) . . . . ?
O4 C29 C35 C30 2.8(7) . . . . ?
C28 C29 C35 C30 -174.1(4) . . . . ?
Cu1 O1 C1 O2 -179.3(4) . . . . ?
Cu1 O1 C1 C2 -1.0(5) . . . . ?
C27 O5 C34 C35 -1.2(6) . . . . ?
C27 O5 C34 C33 176.2(4) . . . . ?
C30 C35 C34 O5 175.8(4) . . . . ?
C29 C35 C34 O5 -5.9(7) . . . . ?
C30 C35 C34 C33 -1.4(7) . . . . ?
C29 C35 C34 C33 176.8(4) . . . . ?
C2 N1 C14 C15 64.4(5) . . . . ?
C3 N1 C14 C15 -67.6(5) . . . . ?
Cu1 N1 C14 C15 179.8(3) . . . . ?
O3 C28 C27 O5 178.2(4) . . . . ?
C29 C28 C27 O5 -4.2(6) . . . . ?
O3 C28 C27 C26 -5.0(7) . . . . ?
C29 C28 C27 C26 172.6(4) . . . . ?
C34 O5 C27 C28 6.5(6) . . . . ?
C34 O5 C27 C26 -170.9(4) . . . . ?
C8 N2 C4 C5 1.6(6) . . . . ?
Cu1 N2 C4 C5 -174.9(3) . . . . ?
C8 N2 C4 C3 -174.8(4) . . . . ?
Cu1 N2 C4 C3 8.8(4) . . . . ?
C13 N3 C9 C10 -1.4(8) . . . . ?
C13 N3 C9 C3 171.3(5) . . . . ?
C34 C35 C30 C31 -0.8(7) . . . . ?
C29 C35 C30 C31 -179.0(4) . . . . ?
C2 N1 C3 C4 165.1(4) . . . . ?
C14 N1 C3 C4 -65.1(4) . . . . ?
Cu1 N1 C3 C4 48.9(4) . . . . ?
C2 N1 C3 C9 49.8(5) . . . . ?
C14 N1 C3 C9 179.6(3) . . . . ?
Cu1 N1 C3 C9 -66.4(4) . . . . ?
N2 C4 C3 N1 -39.5(5) . . . . ?
C5 C4 C3 N1 144.3(4) . . . . ?
N2 C4 C3 C9 79.5(5) . . . . ?
C5 C4 C3 C9 -96.8(5) . . . . ?
N3 C9 C3 N1 44.9(5) . . . . ?
C10 C9 C3 N1 -142.5(6) . . . . ?
N3 C9 C3 C4 -70.3(5) . . . . ?
C10 C9 C3 C4 102.3(6) . . . . ?
C28 C27 C26 C21 171.2(4) . . . . ?
O5 C27 C26 C21 -11.6(6) . . . . ?
C28 C27 C26 C25 -12.0(7) . . . . ?
O5 C27 C26 C25 165.1(4) . . . . ?
N2 C4 C5 C6 -1.0(7) . . . . ?
C3 C4 C5 C6 175.0(4) . . . . ?
C7 C6 C5 C4 -0.3(8) . . . . ?
O5 C34 C33 C32 -175.2(5) . . . . ?
C35 C34 C33 C32 2.2(8) . . . . ?
N1 C14 C15 C20 -100.2(5) . . . . ?
N1 C14 C15 C16 81.7(6) . . . . ?
C34 C33 C32 C31 -0.8(8) . . . . ?
C5 C6 C7 C8 1.1(8) . . . . ?
N2 C8 C7 C6 -0.5(8) . . . . ?
C35 C30 C31 C32 2.1(8) . . . . ?
C33 C32 C31 C30 -1.3(9) . . . . ?
C25 C26 C21 C22 -3.1(7) . . . . ?
C27 C26 C21 C22 173.7(4) . . . . ?
C21 C26 C25 C24 3.2(8) . . . . ?
C27 C26 C25 C24 -173.6(5) . . . . ?
C22 C23 C24 C25 -1.6(10) . . . . ?
C26 C25 C24 C23 -0.8(9) . . . . ?
C16 C15 C20 C19 2.2(8) . . . . ?
C14 C15 C20 C19 -175.9(5) . . . . ?
C24 C23 C22 C21 1.7(9) . . . . ?
C26 C21 C22 C23 0.7(8) . . . . ?
C20 C15 C16 C17 0.7(8) . . . . ?
C14 C15 C16 C17 178.8(5) . . . . ?
C15 C20 C19 C18 -2.3(9) . . . . ?
C15 C16 C17 C18 -3.6(10) . . . . ?
C9 N3 C13 C12 -5.6(9) . . . . ?
C20 C19 C18 C17 -0.6(11) . . . . ?
C16 C17 C18 C19 3.5(11) . . . . ?
N3 C9 C10 C11 3.4(10) . . . . ?
C3 C9 C10 C11 -168.8(6) . . . . ?
C12 C11 C10 C9 0.9(13) . . . . ?
N3 C13 C12 C11 9.9(13) . . . . ?
C10 C11 C12 C13 -7.2(14) . . . . ?
C3 N1 C2 C1 -141.7(4) . . . . ?
C14 N1 C2 C1 88.0(4) . . . . ?
Cu1 N1 C2 C1 -27.1(4) . . . . ?
O2 C1 C2 N1 -161.6(4) . . . . ?
O1 C1 C2 N1 20.0(6) . . . . ?

_refine_diff_density_max         0.630
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.095



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuLClOAc
_database_code_depnum_ccdc_archive 'CCDC 2112721'
loop_
_audit_author_name
_audit_author_address
'Sukanta Mandal'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2021-09-28 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H20 Cl Cu N3 O4, O1.57, 0.43(O)'
_chemical_formula_sum            'C22 H20 Cl Cu N3 O6'
_chemical_formula_weight         521.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      Triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.735(4)
_cell_length_b                   10.000(4)
_cell_length_c                   13.704(6)
_cell_angle_alpha                85.767(14)
_cell_angle_beta                 76.846(12)
_cell_angle_gamma                73.237(12)
_cell_volume                     1116.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3635
_cell_measurement_theta_min      2.127
_cell_measurement_theta_max      24.611

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_F_000             534
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.143
_shelx_estimated_absorpt_T_min   0.848
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12242
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.127
_diffrn_reflns_theta_max         24.611
_diffrn_reflns_theta_full        24.611
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             3635
_reflns_number_gt                2808
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker Saint Plus'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Ortep-3 for Windows ver 2014.1 University of Glasgow 2014'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1558P)²+0.0537P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3635
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.2506
_refine_ls_wR_factor_gt          0.2063
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_restrained_S_all      1.192
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.37781(9) 0.34379(7) 0.72255(5) 0.0223(3) Uani 1 1 d . . . . .
Cl1 Cl 0.9567(3) -0.1525(2) 0.95760(17) 0.0526(6) Uani 1 1 d . . . . .
O3 O 0.3815(6) 0.5247(5) 0.7606(3) 0.0320(12) Uani 1 1 d . . . . .
N1 N 0.3792(7) 0.1516(5) 0.6828(4) 0.0233(12) Uani 1 1 d . . . . .
O1 O 0.6113(6) 0.2740(5) 0.6762(3) 0.0310(11) Uani 1 1 d . . . . .
O4 O 0.3887(6) 0.4216(4) 0.9088(3) 0.0294(11) Uani 1 1 d . . . . .
N2 N 0.1390(8) 0.3578(5) 0.7805(4) 0.0278(13) Uani 1 1 d . . . . .
O2 O 0.8065(6) 0.0990(5) 0.5910(4) 0.0378(12) Uani 1 1 d . . . . .
N3 N 0.2935(7) 0.3889(5) 0.5702(4) 0.0248(12) Uani 1 1 d . . . . .
C2 C 0.5274(8) 0.1041(7) 0.6042(5) 0.0245(14) Uani 1 1 d . . . . .
H2A H 0.504773 0.137827 0.539331 0.029 Uiso 1 1 calc R U . . .
H2B H 0.563421 0.002818 0.602888 0.029 Uiso 1 1 calc R U . . .
C9 C 0.2214(8) 0.2889(6) 0.5621(5) 0.0223(14) Uani 1 1 d . . . . .
C8 C 0.0307(8) 0.4401(6) 0.8523(5) 0.0266(15) Uani 1 1 d . . . . .
H8 H 0.065691 0.501841 0.883520 0.032 Uiso 1 1 calc R U . . .
C21 C 0.3921(9) 0.5229(6) 0.8533(5) 0.0256(15) Uani 1 1 d . . . . .
C7 C -0.1302(9) 0.4380(7) 0.8822(5) 0.0301(16) Uani 1 1 d . . . . .
H7 H -0.202491 0.497432 0.931981 0.036 Uiso 1 1 calc R U . . .
C4 C 0.0861(8) 0.2676(6) 0.7363(5) 0.0231(14) Uani 1 1 d . . . . .
C17 C 0.6824(9) 0.0391(7) 0.9237(5) 0.0304(16) Uani 1 1 d . . . . .
H17 H 0.698162 0.094184 0.970232 0.037 Uiso 1 1 calc R U . . .
C3 C 0.2177(8) 0.1880(6) 0.6513(5) 0.0245(14) Uani 1 1 d . . . . .
H3 H 0.192832 0.103789 0.635050 0.029 Uiso 1 1 calc R U . . .
C20 C 0.6425(9) -0.1214(6) 0.7816(5) 0.0311(16) Uani 1 1 d . . . . .
H20 H 0.630918 -0.174879 0.732433 0.037 Uiso 1 1 calc R U . . .
C1 C 0.6613(8) 0.1607(7) 0.6263(5) 0.0245(15) Uani 1 1 d . . . . .
C14 C 0.3730(9) 0.0461(7) 0.7666(5) 0.0274(15) Uani 1 1 d . . . . .
H14A H 0.357275 -0.036478 0.741998 0.033 Uiso 1 1 calc R U . . .
H14B H 0.279171 0.084670 0.819855 0.033 Uiso 1 1 calc R U . . .
C10 C 0.1541(9) 0.2789(7) 0.4830(5) 0.0292(16) Uani 1 1 d . . . . .
H10 H 0.109544 0.205996 0.479163 0.035 Uiso 1 1 calc R U . . .
C12 C 0.2272(8) 0.4839(7) 0.4150(5) 0.0258(15) Uani 1 1 d . . . . .
H12 H 0.231257 0.552043 0.365213 0.031 Uiso 1 1 calc R U . . .
C5 C -0.0682(9) 0.2572(7) 0.7616(5) 0.0283(16) Uani 1 1 d . . . . .
H5 H -0.098483 0.192632 0.730019 0.034 Uiso 1 1 calc R U . . .
C15 C 0.5262(9) 0.0033(6) 0.8094(5) 0.0258(15) Uani 1 1 d . . . . .
C11 C 0.1544(9) 0.3818(7) 0.4082(5) 0.0283(15) Uani 1 1 d . . . . .
H11 H 0.105895 0.380775 0.354554 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5476(9) 0.0842(6) 0.8808(5) 0.0279(16) Uani 1 1 d . . . . .
H16 H 0.470730 0.169200 0.899710 0.034 Uiso 1 1 calc R U . . .
C13 C 0.2946(8) 0.4846(7) 0.4969(5) 0.0275(15) Uani 1 1 d . . . . .
H13 H 0.342928 0.554916 0.501144 0.033 Uiso 1 1 calc R U . . .
C19 C 0.7759(9) -0.1683(7) 0.8256(6) 0.0360(18) Uani 1 1 d . . . . .
H19 H 0.853266 -0.253195 0.807060 0.043 Uiso 1 1 calc R U . . .
C22 C 0.4054(10) 0.6560(7) 0.8912(5) 0.0382(19) Uani 1 1 d . . . . .
H22A H 0.406414 0.723664 0.837773 0.057 Uiso 1 1 calc R U . . .
H22B H 0.313486 0.691962 0.945064 0.057 Uiso 1 1 calc R U . . .
H22C H 0.504918 0.637161 0.914969 0.057 Uiso 1 1 calc R U . . .
C18 C 0.7925(9) -0.0875(7) 0.8970(5) 0.0306(16) Uani 1 1 d . . . . .
C6 C -0.1823(9) 0.3439(7) 0.8354(5) 0.0301(16) Uani 1 1 d . . . . .
H6 H -0.290034 0.339584 0.853317 0.036 Uiso 1 1 calc R U . . .
O1W O 0.3653(8) -0.2398(5) 0.6335(4) 0.0527(16) Uani 1 1 d . . . . .
O2WA O 0.1691(14) -0.1938(14) 0.6565(10) 0.074(4) Uani 0.57 1 d . . P A 1
O2WB O 0.0830(19) -0.0966(15) 0.6084(10) 0.060(4) Uani 0.43 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.925(5) . ?
Cu1 O3 1.931(4) . ?
Cu1 N2 2.023(6) . ?
Cu1 N1 2.032(5) . ?
Cu1 N3 2.340(5) . ?
Cl1 C18 1.759(7) . ?
O3 C21 1.293(8) . ?
N1 C2 1.466(8) . ?
N1 C14 1.503(8) . ?
N1 C3 1.505(8) . ?
O1 C1 1.278(8) . ?
O4 C21 1.224(8) . ?
N2 C8 1.337(9) . ?
N2 C4 1.357(8) . ?
O2 C1 1.240(8) . ?
N3 C13 1.335(8) . ?
N3 C9 1.349(8) . ?
C2 C1 1.533(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C9 C10 1.367(9) . ?
C9 C3 1.527(9) . ?
C8 C7 1.378(10) . ?
C8 H8 0.9300 . ?
C21 C22 1.508(8) . ?
C7 C6 1.404(10) . ?
C7 H7 0.9300 . ?
C4 C5 1.346(9) . ?
C4 C3 1.521(9) . ?
C17 C18 1.367(10) . ?
C17 C16 1.380(10) . ?
C17 H17 0.9300 . ?
C3 H3 0.9800 . ?
C20 C15 1.377(10) . ?
C20 C19 1.380(10) . ?
C20 H20 0.9300 . ?
C14 C15 1.520(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C10 C11 1.398(9) . ?
C10 H10 0.9300 . ?
C12 C11 1.369(9) . ?
C12 C13 1.382(9) . ?
C12 H12 0.9300 . ?
C5 C6 1.394(10) . ?
C5 H5 0.9300 . ?
C15 C16 1.390(9) . ?
C11 H11 0.9300 . ?
C16 H16 0.9300 . ?
C13 H13 0.9300 . ?
C19 C18 1.371(10) . ?
C19 H19 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C6 H6 0.9300 . ?
O1W O2WA 1.603(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O3 95.3(2) . . ?
O1 Cu1 N2 163.3(2) . . ?
O3 Cu1 N2 99.1(2) . . ?
O1 Cu1 N1 83.5(2) . . ?
O3 Cu1 N1 178.7(2) . . ?
N2 Cu1 N1 82.0(2) . . ?
O1 Cu1 N3 100.92(19) . . ?
O3 Cu1 N3 103.32(18) . . ?
N2 Cu1 N3 83.9(2) . . ?
N1 Cu1 N3 77.44(19) . . ?
C21 O3 Cu1 110.4(4) . . ?
C2 N1 C14 111.2(5) . . ?
C2 N1 C3 116.9(5) . . ?
C14 N1 C3 107.5(5) . . ?
C2 N1 Cu1 105.7(4) . . ?
C14 N1 Cu1 115.6(4) . . ?
C3 N1 Cu1 99.8(3) . . ?
C1 O1 Cu1 115.8(4) . . ?
C8 N2 C4 117.6(6) . . ?
C8 N2 Cu1 130.5(5) . . ?
C4 N2 Cu1 111.9(5) . . ?
C13 N3 C9 117.0(6) . . ?
C13 N3 Cu1 137.5(4) . . ?
C9 N3 Cu1 105.5(4) . . ?
N1 C2 C1 108.6(5) . . ?
N1 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
N1 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.3 . . ?
N3 C9 C10 123.9(6) . . ?
N3 C9 C3 113.8(5) . . ?
C10 C9 C3 122.3(6) . . ?
N2 C8 C7 123.2(6) . . ?
N2 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
O4 C21 O3 123.1(5) . . ?
O4 C21 C22 121.0(6) . . ?
O3 C21 C22 115.9(5) . . ?
C8 C7 C6 118.3(6) . . ?
C8 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
C5 C4 N2 123.3(6) . . ?
C5 C4 C3 124.5(6) . . ?
N2 C4 C3 112.1(5) . . ?
C18 C17 C16 119.2(6) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
N1 C3 C4 108.0(5) . . ?
N1 C3 C9 109.5(5) . . ?
C4 C3 C9 106.0(5) . . ?
N1 C3 H3 111.0 . . ?
C4 C3 H3 111.0 . . ?
C9 C3 H3 111.0 . . ?
C15 C20 C19 121.0(6) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
O2 C1 O1 125.4(6) . . ?
O2 C1 C2 118.6(6) . . ?
O1 C1 C2 115.9(5) . . ?
N1 C14 C15 113.5(5) . . ?
N1 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
N1 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C9 C10 C11 117.9(6) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 H10 121.0 . . ?
C11 C12 C13 119.1(6) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C4 C5 C6 119.4(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C20 C15 C16 118.9(6) . . ?
C20 C15 C14 119.8(6) . . ?
C16 C15 C14 121.2(6) . . ?
C12 C11 C10 119.0(6) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C17 C16 C15 120.4(6) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
N3 C13 C12 123.0(6) . . ?
N3 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C18 C19 C20 118.9(6) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C18 C19 121.6(6) . . ?
C17 C18 Cl1 119.8(5) . . ?
C19 C18 Cl1 118.6(5) . . ?
C5 C6 C7 118.2(7) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 N1 C2 C1 -92.4(6) . . . . ?
C3 N1 C2 C1 143.7(5) . . . . ?
Cu1 N1 C2 C1 33.7(6) . . . . ?
C13 N3 C9 C10 1.5(10) . . . . ?
Cu1 N3 C9 C10 179.6(6) . . . . ?
C13 N3 C9 C3 -177.1(6) . . . . ?
Cu1 N3 C9 C3 0.9(6) . . . . ?
C4 N2 C8 C7 -0.5(9) . . . . ?
Cu1 N2 C8 C7 178.9(5) . . . . ?
Cu1 O3 C21 O4 -4.5(9) . . . . ?
Cu1 O3 C21 C22 176.8(5) . . . . ?
N2 C8 C7 C6 0.6(10) . . . . ?
C8 N2 C4 C5 -0.3(9) . . . . ?
Cu1 N2 C4 C5 -179.9(5) . . . . ?
C8 N2 C4 C3 175.9(5) . . . . ?
Cu1 N2 C4 C3 -3.6(6) . . . . ?
C2 N1 C3 C4 -166.0(5) . . . . ?
C14 N1 C3 C4 68.2(6) . . . . ?
Cu1 N1 C3 C4 -52.7(5) . . . . ?
C2 N1 C3 C9 -51.0(7) . . . . ?
C14 N1 C3 C9 -176.8(5) . . . . ?
Cu1 N1 C3 C9 62.3(5) . . . . ?
C5 C4 C3 N1 -144.6(6) . . . . ?
N2 C4 C3 N1 39.3(7) . . . . ?
C5 C4 C3 C9 98.2(7) . . . . ?
N2 C4 C3 C9 -78.0(6) . . . . ?
N3 C9 C3 N1 -41.5(7) . . . . ?
C10 C9 C3 N1 139.8(6) . . . . ?
N3 C9 C3 C4 74.8(7) . . . . ?
C10 C9 C3 C4 -103.9(7) . . . . ?
Cu1 O1 C1 O2 -179.4(5) . . . . ?
Cu1 O1 C1 C2 4.5(7) . . . . ?
N1 C2 C1 O2 156.6(6) . . . . ?
N1 C2 C1 O1 -27.0(7) . . . . ?
C2 N1 C14 C15 53.2(7) . . . . ?
C3 N1 C14 C15 -177.7(5) . . . . ?
Cu1 N1 C14 C15 -67.2(6) . . . . ?
N3 C9 C10 C11 -2.6(10) . . . . ?
C3 C9 C10 C11 175.9(6) . . . . ?
N2 C4 C5 C6 1.1(9) . . . . ?
C3 C4 C5 C6 -174.6(6) . . . . ?
C19 C20 C15 C16 1.9(10) . . . . ?
C19 C20 C15 C14 -174.5(6) . . . . ?
N1 C14 C15 C20 -101.1(7) . . . . ?
N1 C14 C15 C16 82.5(8) . . . . ?
C13 C12 C11 C10 -1.6(10) . . . . ?
C9 C10 C11 C12 2.6(10) . . . . ?
C18 C17 C16 C15 -1.5(10) . . . . ?
C20 C15 C16 C17 -0.7(10) . . . . ?
C14 C15 C16 C17 175.7(6) . . . . ?
C9 N3 C13 C12 -0.4(10) . . . . ?
Cu1 N3 C13 C12 -177.6(5) . . . . ?
C11 C12 C13 N3 0.5(11) . . . . ?
C15 C20 C19 C18 -0.8(11) . . . . ?
C16 C17 C18 C19 2.7(11) . . . . ?
C16 C17 C18 Cl1 -175.3(5) . . . . ?
C20 C19 C18 C17 -1.5(11) . . . . ?
C20 C19 C18 Cl1 176.5(6) . . . . ?
C4 C5 C6 C7 -1.1(9) . . . . ?
C8 C7 C6 C5 0.3(9) . . . . ?

_refine_diff_density_max         0.955
_refine_diff_density_min         -2.278
_refine_diff_density_rms         0.164



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZnLOMefla
_database_code_depnum_ccdc_archive 'CCDC 2112726'
loop_
_audit_author_name
_audit_author_address
'Sukanta Mandal'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2021-09-28 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H29 N3 O6 Zn, 2(O)'
_chemical_formula_sum            'C36 H29 N3 O8 Zn'
_chemical_formula_weight         697.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      Monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.50(2)
_cell_length_b                   21.47(3)
_cell_length_c                   8.797(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.34(5)
_cell_angle_gamma                90
_cell_volume                     3304(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8099
_cell_measurement_theta_min      2.226
_cell_measurement_theta_max      28.205

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.800
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27282
_diffrn_reflns_av_unetI/netI     0.1213
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.226
_diffrn_reflns_theta_max         28.205
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8099
_reflns_number_gt                3071
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker Saint Plus'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Ortep-3 for Windows ver 2014.1 University of Glasgow 2014'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1089P)²+0.7006P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8099
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2111
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.2674
_refine_ls_wR_factor_gt          0.1942
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.18420(4) 0.01967(3) 0.90469(8) 0.0664(3) Uani 1 1 d . . . . .
N3 N 0.0853(3) -0.0177(2) 0.7715(5) 0.0638(13) Uani 1 1 d . . . . .
N1 N 0.2249(3) -0.0760(2) 0.8157(5) 0.0583(12) Uani 1 1 d . . . . .
O1 O 0.1732(3) -0.0354(2) 1.0889(4) 0.0757(12) Uani 1 1 d . . . . .
O5 O 0.2141(3) 0.2346(2) 1.1691(5) 0.0872(14) Uani 1 1 d . . . . .
O3 O 0.2554(3) 0.0846(2) 0.9951(5) 0.1036(17) Uani 1 1 d . . . . .
N2 N 0.2310(3) 0.0367(2) 0.6792(6) 0.0708(14) Uani 1 1 d . . . . .
C29 C 0.2147(4) 0.1350(3) 1.0467(7) 0.0660(16) Uani 1 1 d . . . . .
O4 O 0.1025(3) 0.0896(2) 0.9650(6) 0.0959(15) Uani 1 1 d . . . . .
C2 C 0.1845(3) -0.1200(3) 0.9159(7) 0.0643(16) Uani 1 1 d . . . . .
H2A H 0.214139 -0.158063 0.925685 0.077 Uiso 1 1 calc R U . . .
H2B H 0.135452 -0.130644 0.869162 0.077 Uiso 1 1 calc R U . . .
O2 O 0.1586(3) -0.1314(3) 1.1765(6) 0.1119(18) Uani 1 1 d . . . . .
C4 C 0.2258(3) -0.0132(3) 0.5873(7) 0.0633(15) Uani 1 1 d . . . . .
C9 C 0.1052(4) -0.0597(3) 0.6673(7) 0.0682(17) Uani 1 1 d . . . . .
C13 C 0.0086(4) -0.0052(3) 0.7833(7) 0.0776(19) Uani 1 1 d . . . . .
H13 H -0.006992 0.024295 0.853541 0.093 Uiso 1 1 calc R U . . .
C35 C 0.1299(4) 0.2351(3) 1.1486(8) 0.0799(19) Uani 1 1 d . . . . .
C6 C 0.2741(5) 0.0444(5) 0.3806(8) 0.099(2) Uani 1 1 d . . . . .
H6 H 0.288644 0.046948 0.279740 0.118 Uiso 1 1 calc R U . . .
C1 C 0.1716(4) -0.0931(3) 1.0744(8) 0.0726(18) Uani 1 1 d . . . . .
C27 C 0.3337(4) 0.1926(4) 1.1513(8) 0.082(2) Uani 1 1 d . . . . .
C30 C 0.1370(5) 0.1325(4) 1.0257(9) 0.093(2) Uani 1 1 d . . . . .
C3 C 0.1913(3) -0.0699(3) 0.6602(7) 0.0634(16) Uani 1 1 d . . . . .
H3 H 0.202325 -0.107163 0.600267 0.076 Uiso 1 1 calc R U . . .
C14 C 0.3078(3) -0.0919(3) 0.8068(7) 0.0715(17) Uani 1 1 d . . . . .
H14A H 0.331566 -0.064002 0.735171 0.086 Uiso 1 1 calc R U . . .
H14B H 0.312708 -0.134002 0.768010 0.086 Uiso 1 1 calc R U . . .
C5 C 0.2457(4) -0.0102(4) 0.4364(7) 0.081(2) Uani 1 1 d . . . . .
H5 H 0.239933 -0.044842 0.373668 0.097 Uiso 1 1 calc R U . . .
C28 C 0.2514(5) 0.1853(4) 1.1161(8) 0.096(2) Uani 1 1 d . . . . .
C34 C 0.0969(5) 0.2889(3) 1.2014(8) 0.093(2) Uani 1 1 d . . . . .
H34 H 0.126991 0.320769 1.241985 0.112 Uiso 1 1 calc R U . . .
C33 C 0.0171(6) 0.2947(4) 1.1930(9) 0.107(3) Uani 1 1 d . . . . .
H33 H -0.007100 0.330558 1.226538 0.128 Uiso 1 1 calc R U . . .
C36 C 0.0901(5) 0.1882(3) 1.0878(8) 0.087(2) Uani 1 1 d . . . . .
C12 C -0.0453(4) -0.0346(4) 0.6954(9) 0.092(2) Uani 1 1 d . . . . .
H12 H -0.096764 -0.024944 0.705300 0.110 Uiso 1 1 calc R U . . .
C15 C 0.3500(4) -0.0874(4) 0.9575(8) 0.0782(19) Uani 1 1 d . . . . .
C31 C 0.0127(5) 0.1928(4) 1.0760(9) 0.098(2) Uani 1 1 d . . . . .
H31 H -0.014647 0.160683 1.029149 0.117 Uiso 1 1 calc R U . . .
C10 C 0.0531(4) -0.0909(4) 0.5786(8) 0.088(2) Uani 1 1 d . . . . .
H10 H 0.068885 -0.120482 0.508809 0.106 Uiso 1 1 calc R U . . .
C26 C 0.3873(6) 0.1506(4) 1.0989(9) 0.097(2) Uani 1 1 d . . . . .
H26 H 0.371393 0.117240 1.038733 0.117 Uiso 1 1 calc R U . . .
C8 C 0.2595(4) 0.0902(3) 0.6226(8) 0.091(2) Uani 1 1 d . . . . .
H8 H 0.264704 0.124625 0.686202 0.109 Uiso 1 1 calc R U . . .
C25 C 0.4614(6) 0.1576(5) 1.1338(12) 0.117(3) Uani 1 1 d . . . . .
H25 H 0.495999 0.128812 1.096766 0.141 Uiso 1 1 calc R U . . .
C32 C -0.0264(5) 0.2429(4) 1.1303(10) 0.105(3) Uani 1 1 d . . . . .
H32 H -0.079494 0.243665 1.127157 0.126 Uiso 1 1 calc R U . . .
C7 C 0.2809(5) 0.0952(4) 0.4739(9) 0.106(3) Uani 1 1 d . . . . .
H7 H 0.299870 0.132650 0.437091 0.127 Uiso 1 1 calc R U . . .
C22 C 0.3601(5) 0.2429(4) 1.2459(10) 0.101(2) Uani 1 1 d . . . . .
H22 H 0.326483 0.271940 1.285664 0.121 Uiso 1 1 calc R U . . .
C17 C 0.4000(6) -0.1309(7) 1.1965(14) 0.135(4) Uani 1 1 d . . . . .
H17 H 0.405359 -0.163842 1.264622 0.161 Uiso 1 1 calc R U . . .
C16 C 0.3589(4) -0.1379(4) 1.0512(11) 0.110(3) Uani 1 1 d . . . . .
H16 H 0.338917 -0.176363 1.022473 0.132 Uiso 1 1 calc R U . . .
C20 C 0.3812(5) -0.0326(4) 1.0058(11) 0.109(3) Uani 1 1 d . . . . .
H20 H 0.375265 0.002465 0.944444 0.131 Uiso 1 1 calc R U . . .
C23 C 0.4357(6) 0.2460(5) 1.2742(12) 0.126(3) Uani 1 1 d . . . . .
H23 H 0.454351 0.278494 1.334451 0.151 Uiso 1 1 calc R U . . .
C19 C 0.4208(7) -0.0269(6) 1.1399(15) 0.155(5) Uani 1 1 d . . . . .
H19 H 0.441329 0.011360 1.168538 0.187 Uiso 1 1 calc R U . . .
C11 C -0.0237(5) -0.0778(4) 0.5939(9) 0.101(2) Uani 1 1 d . . . . .
H11 H -0.060207 -0.098645 0.534569 0.121 Uiso 1 1 calc R U . . .
C24 C 0.4871(6) 0.2038(5) 1.2187(12) 0.128(3) Uani 1 1 d . . . . .
H24 H 0.539109 0.207765 1.240838 0.153 Uiso 1 1 calc R U . . .
C18 C 0.4297(7) -0.0744(9) 1.2268(14) 0.144(5) Uani 1 1 d . . . . .
O6 O 0.4773(6) -0.0572(6) 1.3714(13) 0.222(4) Uani 1 1 d . . . . .
C21 C 0.4776(11) -0.1059(8) 1.4548(19) 0.266(10) Uani 1 1 d . . . . .
H21A H 0.506509 -0.097962 1.546818 0.399 Uiso 1 1 calc R U . . .
H21B H 0.426048 -0.116608 1.479229 0.399 Uiso 1 1 calc R U . . .
H21C H 0.500413 -0.139794 1.400970 0.399 Uiso 1 1 calc R U . . .
O1W O 0.2114(7) -0.2480(6) 0.688(2) 0.337(9) Uani 1 1 d . . . . .
O2W O 0.2635(12) -0.2016(6) 0.433(3) 0.436(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.019(5) . ?
Zn1 O3 2.019(5) . ?
Zn1 O4 2.149(5) . ?
Zn1 N2 2.194(6) . ?
Zn1 N3 2.217(5) . ?
Zn1 N1 2.317(5) . ?
N3 C9 1.338(7) . ?
N3 C13 1.377(8) . ?
N1 C3 1.482(7) . ?
N1 C2 1.483(7) . ?
N1 C14 1.495(7) . ?
O1 C1 1.245(7) . ?
O5 C28 1.333(8) . ?
O5 C35 1.480(9) . ?
O3 C29 1.378(8) . ?
N2 C4 1.344(7) . ?
N2 C8 1.353(8) . ?
C29 C30 1.369(9) . ?
C29 C28 1.391(9) . ?
O4 C30 1.219(8) . ?
C2 C1 1.531(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O2 C1 1.242(7) . ?
C4 C5 1.382(9) . ?
C4 C3 1.507(8) . ?
C9 C10 1.362(9) . ?
C9 C3 1.526(8) . ?
C13 C12 1.361(10) . ?
C13 H13 0.9300 . ?
C35 C36 1.330(10) . ?
C35 C34 1.376(9) . ?
C6 C5 1.369(10) . ?
C6 C7 1.369(11) . ?
C6 H6 0.9300 . ?
C27 C26 1.386(10) . ?
C27 C22 1.434(10) . ?
C27 C28 1.475(10) . ?
C30 C36 1.556(11) . ?
C3 H3 0.9800 . ?
C14 C15 1.505(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C5 H5 0.9300 . ?
C34 C33 1.403(11) . ?
C34 H34 0.9300 . ?
C33 C32 1.450(11) . ?
C33 H33 0.9300 . ?
C36 C31 1.360(10) . ?
C12 C11 1.347(10) . ?
C12 H12 0.9300 . ?
C15 C20 1.362(10) . ?
C15 C16 1.367(10) . ?
C31 C32 1.366(10) . ?
C31 H31 0.9300 . ?
C10 C11 1.383(10) . ?
C10 H10 0.9300 . ?
C26 C25 1.334(11) . ?
C26 H26 0.9300 . ?
C8 C7 1.374(10) . ?
C8 H8 0.9300 . ?
C25 C24 1.314(12) . ?
C25 H25 0.9300 . ?
C32 H32 0.9300 . ?
C7 H7 0.9300 . ?
C22 C23 1.344(11) . ?
C22 H22 0.9300 . ?
C17 C18 1.343(16) . ?
C17 C16 1.460(14) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C20 C19 1.359(13) . ?
C20 H20 0.9300 . ?
C23 C24 1.375(12) . ?
C23 H23 0.9300 . ?
C19 C18 1.281(16) . ?
C19 H19 0.9300 . ?
C11 H11 0.9300 . ?
C24 H24 0.9300 . ?
C18 O6 1.550(15) . ?
O6 C21 1.277(13) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O3 99.0(2) . . ?
O1 Zn1 O4 97.7(2) . . ?
O3 Zn1 O4 80.1(2) . . ?
O1 Zn1 N2 150.2(2) . . ?
O3 Zn1 N2 90.1(2) . . ?
O4 Zn1 N2 111.8(2) . . ?
O1 Zn1 N3 97.1(2) . . ?
O3 Zn1 N3 157.6(2) . . ?
O4 Zn1 N3 82.4(2) . . ?
N2 Zn1 N3 83.4(2) . . ?
O1 Zn1 N1 77.7(2) . . ?
O3 Zn1 N1 123.6(2) . . ?
O4 Zn1 N1 156.16(19) . . ?
N2 Zn1 N1 73.62(19) . . ?
N3 Zn1 N1 75.10(18) . . ?
C9 N3 C13 116.9(5) . . ?
C9 N3 Zn1 113.2(4) . . ?
C13 N3 Zn1 129.9(4) . . ?
C3 N1 C2 114.9(5) . . ?
C3 N1 C14 109.6(4) . . ?
C2 N1 C14 111.3(4) . . ?
C3 N1 Zn1 96.6(3) . . ?
C2 N1 Zn1 102.1(3) . . ?
C14 N1 Zn1 121.8(4) . . ?
C1 O1 Zn1 120.2(4) . . ?
C28 O5 C35 117.3(6) . . ?
C29 O3 Zn1 110.7(5) . . ?
C4 N2 C8 118.5(6) . . ?
C4 N2 Zn1 112.9(4) . . ?
C8 N2 Zn1 128.5(5) . . ?
C30 C29 O3 116.4(6) . . ?
C30 C29 C28 122.4(7) . . ?
O3 C29 C28 121.2(7) . . ?
C30 O4 Zn1 108.1(6) . . ?
N1 C2 C1 112.5(5) . . ?
N1 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N2 C4 C5 121.7(6) . . ?
N2 C4 C3 114.2(5) . . ?
C5 C4 C3 124.0(6) . . ?
N3 C9 C10 122.8(6) . . ?
N3 C9 C3 113.4(5) . . ?
C10 C9 C3 123.7(6) . . ?
C12 C13 N3 122.1(7) . . ?
C12 C13 H13 118.9 . . ?
N3 C13 H13 118.9 . . ?
C36 C35 C34 123.4(8) . . ?
C36 C35 O5 123.6(7) . . ?
C34 C35 O5 113.0(7) . . ?
C5 C6 C7 119.6(7) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
O2 C1 O1 126.0(7) . . ?
O2 C1 C2 116.2(6) . . ?
O1 C1 C2 117.8(6) . . ?
C26 C27 C22 118.2(7) . . ?
C26 C27 C28 121.8(8) . . ?
C22 C27 C28 120.0(8) . . ?
O4 C30 C29 124.7(9) . . ?
O4 C30 C36 118.3(8) . . ?
C29 C30 C36 117.0(7) . . ?
N1 C3 C4 108.1(5) . . ?
N1 C3 C9 110.2(5) . . ?
C4 C3 C9 107.9(5) . . ?
N1 C3 H3 110.2 . . ?
C4 C3 H3 110.2 . . ?
C9 C3 H3 110.2 . . ?
N1 C14 C15 113.3(5) . . ?
N1 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
N1 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C6 C5 C4 119.1(7) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
O5 C28 C29 123.0(8) . . ?
O5 C28 C27 109.1(7) . . ?
C29 C28 C27 127.8(8) . . ?
C35 C34 C33 118.9(8) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C33 C32 117.7(7) . . ?
C34 C33 H33 121.2 . . ?
C32 C33 H33 121.2 . . ?
C35 C36 C31 119.2(7) . . ?
C35 C36 C30 116.6(7) . . ?
C31 C36 C30 124.1(7) . . ?
C11 C12 C13 119.6(7) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C20 C15 C16 117.2(8) . . ?
C20 C15 C14 121.0(7) . . ?
C16 C15 C14 121.8(8) . . ?
C36 C31 C32 122.4(8) . . ?
C36 C31 H31 118.8 . . ?
C32 C31 H31 118.8 . . ?
C9 C10 C11 118.9(7) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C25 C26 C27 120.8(8) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
N2 C8 C7 121.9(7) . . ?
N2 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C24 C25 C26 122.3(10) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C31 C32 C33 118.3(8) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
C6 C7 C8 119.1(7) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C23 C22 C27 116.5(8) . . ?
C23 C22 H22 121.7 . . ?
C27 C22 H22 121.7 . . ?
C18 C17 C16 116.5(11) . . ?
C18 C17 H17 121.8 . . ?
C16 C17 H17 121.8 . . ?
C15 C16 C17 119.6(10) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C19 C20 C15 122.7(10) . . ?
C19 C20 H20 118.7 . . ?
C15 C20 H20 118.7 . . ?
C22 C23 C24 123.5(9) . . ?
C22 C23 H23 118.3 . . ?
C24 C23 H23 118.3 . . ?
C18 C19 C20 120.0(13) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C12 C11 C10 119.5(7) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C25 C24 C23 118.7(10) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C19 C18 C17 124.0(14) . . ?
C19 C18 O6 110.9(16) . . ?
C17 C18 O6 125.1(15) . . ?
C21 O6 C18 105.7(15) . . ?
O6 C21 H21A 109.5 . . ?
O6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O3 C29 C30 -1.0(7) . . . . ?
Zn1 O3 C29 C28 178.9(5) . . . . ?
C3 N1 C2 C1 -134.0(5) . . . . ?
C14 N1 C2 C1 100.6(6) . . . . ?
Zn1 N1 C2 C1 -30.8(5) . . . . ?
C8 N2 C4 C5 -2.7(9) . . . . ?
Zn1 N2 C4 C5 174.1(5) . . . . ?
C8 N2 C4 C3 -178.4(6) . . . . ?
Zn1 N2 C4 C3 -1.7(6) . . . . ?
C13 N3 C9 C10 -2.0(9) . . . . ?
Zn1 N3 C9 C10 176.5(5) . . . . ?
C13 N3 C9 C3 179.0(5) . . . . ?
Zn1 N3 C9 C3 -2.5(6) . . . . ?
C9 N3 C13 C12 1.0(9) . . . . ?
Zn1 N3 C13 C12 -177.2(5) . . . . ?
C28 O5 C35 C36 3.5(9) . . . . ?
C28 O5 C35 C34 -177.6(6) . . . . ?
Zn1 O1 C1 O2 -173.4(6) . . . . ?
Zn1 O1 C1 C2 4.7(8) . . . . ?
N1 C2 C1 O2 -160.2(6) . . . . ?
N1 C2 C1 O1 21.4(8) . . . . ?
Zn1 O4 C30 C29 1.5(9) . . . . ?
Zn1 O4 C30 C36 -177.1(5) . . . . ?
O3 C29 C30 O4 -0.4(10) . . . . ?
C28 C29 C30 O4 179.7(7) . . . . ?
O3 C29 C30 C36 178.2(5) . . . . ?
C28 C29 C30 C36 -1.8(9) . . . . ?
C2 N1 C3 C4 166.2(4) . . . . ?
C14 N1 C3 C4 -67.6(6) . . . . ?
Zn1 N1 C3 C4 59.5(4) . . . . ?
C2 N1 C3 C9 48.5(6) . . . . ?
C14 N1 C3 C9 174.7(5) . . . . ?
Zn1 N1 C3 C9 -58.2(5) . . . . ?
N2 C4 C3 N1 -43.3(7) . . . . ?
C5 C4 C3 N1 141.1(6) . . . . ?
N2 C4 C3 C9 75.9(6) . . . . ?
C5 C4 C3 C9 -99.7(7) . . . . ?
N3 C9 C3 N1 45.3(7) . . . . ?
C10 C9 C3 N1 -133.7(6) . . . . ?
N3 C9 C3 C4 -72.6(6) . . . . ?
C10 C9 C3 C4 108.5(7) . . . . ?
C3 N1 C14 C15 169.3(5) . . . . ?
C2 N1 C14 C15 -62.5(7) . . . . ?
Zn1 N1 C14 C15 58.0(7) . . . . ?
C7 C6 C5 C4 -1.2(12) . . . . ?
N2 C4 C5 C6 2.4(10) . . . . ?
C3 C4 C5 C6 177.7(6) . . . . ?
C35 O5 C28 C29 -1.4(9) . . . . ?
C35 O5 C28 C27 -178.3(5) . . . . ?
C30 C29 C28 O5 0.8(10) . . . . ?
O3 C29 C28 O5 -179.1(5) . . . . ?
C30 C29 C28 C27 177.1(6) . . . . ?
O3 C29 C28 C27 -2.8(10) . . . . ?
C26 C27 C28 O5 -174.7(6) . . . . ?
C22 C27 C28 O5 7.2(9) . . . . ?
C26 C27 C28 C29 8.5(11) . . . . ?
C22 C27 C28 C29 -169.5(7) . . . . ?
C36 C35 C34 C33 0.8(11) . . . . ?
O5 C35 C34 C33 -178.1(6) . . . . ?
C35 C34 C33 C32 0.8(11) . . . . ?
C34 C35 C36 C31 0.1(12) . . . . ?
O5 C35 C36 C31 179.0(6) . . . . ?
C34 C35 C36 C30 176.7(6) . . . . ?
O5 C35 C36 C30 -4.4(10) . . . . ?
O4 C30 C36 C35 -177.8(7) . . . . ?
C29 C30 C36 C35 3.6(10) . . . . ?
O4 C30 C36 C31 -1.4(11) . . . . ?
C29 C30 C36 C31 179.9(7) . . . . ?
N3 C13 C12 C11 0.5(11) . . . . ?
N1 C14 C15 C20 -87.5(8) . . . . ?
N1 C14 C15 C16 92.8(8) . . . . ?
C35 C36 C31 C32 -2.9(13) . . . . ?
C30 C36 C31 C32 -179.2(7) . . . . ?
N3 C9 C10 C11 1.5(11) . . . . ?
C3 C9 C10 C11 -179.7(7) . . . . ?
C22 C27 C26 C25 -1.0(12) . . . . ?
C28 C27 C26 C25 -179.1(8) . . . . ?
C4 N2 C8 C7 1.9(11) . . . . ?
Zn1 N2 C8 C7 -174.3(6) . . . . ?
C27 C26 C25 C24 0.2(15) . . . . ?
C36 C31 C32 C33 4.4(13) . . . . ?
C34 C33 C32 C31 -3.3(12) . . . . ?
C5 C6 C7 C8 0.4(13) . . . . ?
N2 C8 C7 C6 -0.7(13) . . . . ?
C26 C27 C22 C23 1.2(12) . . . . ?
C28 C27 C22 C23 179.3(8) . . . . ?
C20 C15 C16 C17 0.6(12) . . . . ?
C14 C15 C16 C17 -179.7(7) . . . . ?
C18 C17 C16 C15 -2.5(14) . . . . ?
C16 C15 C20 C19 0.8(14) . . . . ?
C14 C15 C20 C19 -178.9(9) . . . . ?
C27 C22 C23 C24 -0.6(15) . . . . ?
C15 C20 C19 C18 -0.2(18) . . . . ?
C13 C12 C11 C10 -1.1(12) . . . . ?
C9 C10 C11 C12 0.2(12) . . . . ?
C26 C25 C24 C23 0.4(16) . . . . ?
C22 C23 C24 C25 -0.2(17) . . . . ?
C20 C19 C18 C17 -2(2) . . . . ?
C20 C19 C18 O6 179.2(10) . . . . ?
C16 C17 C18 C19 3(2) . . . . ?
C16 C17 C18 O6 -178.1(9) . . . . ?
C19 C18 O6 C21 175.0(14) . . . . ?
C17 C18 O6 C21 -3.7(19) . . . . ?

_refine_diff_density_max         0.699
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.067



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuLNO2OAc
_database_code_depnum_ccdc_archive 'CCDC 2112723'
loop_
_audit_author_name
_audit_author_address
'Sukanta Mandal'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2021-09-28 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H20 Cu N4 O6, C H3 O'
_chemical_formula_sum            'C23 H23 Cu N4 O7'
_chemical_formula_weight         530.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      Triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.813(7)
_cell_length_b                   10.131(5)
_cell_length_c                   14.050(12)
_cell_angle_alpha                87.22(4)
_cell_angle_beta                 77.53(5)
_cell_angle_gamma                72.62(4)
_cell_volume                     1168.8(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5953
_cell_measurement_theta_min      2.478
_cell_measurement_theta_max      28.714

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_F_000             548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.986
_shelx_estimated_absorpt_T_min   0.868
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13441
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.478
_diffrn_reflns_theta_max         28.714
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             5953
_reflns_number_gt                4860
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker Saint Plus'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Ortep-3 for Windows ver 2014.1 University of Glasgow 2014'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0702P)²+1.5745P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5953
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1616
_refine_ls_wR_factor_gt          0.1528
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.12058(5) 0.15810(4) 0.78119(3) 0.03773(14) Uani 1 1 d . . . . .
O3 O 0.1181(3) -0.0194(3) 0.73796(19) 0.0521(6) Uani 1 1 d . . . . .
N1 N 0.1192(3) 0.3483(3) 0.82576(19) 0.0382(6) Uani 1 1 d . . . . .
O1 O -0.1126(3) 0.2288(3) 0.82738(19) 0.0480(6) Uani 1 1 d . . . . .
N2 N 0.3574(3) 0.1445(3) 0.7266(2) 0.0419(6) Uani 1 1 d . . . . .
N3 N 0.2058(4) 0.1104(3) 0.9330(2) 0.0434(6) Uani 1 1 d . . . . .
O4 O 0.1154(4) 0.0771(3) 0.5934(2) 0.0595(7) Uani 1 1 d . . . . .
C4 C 0.4067(4) 0.2308(4) 0.7738(2) 0.0423(7) Uani 1 1 d . . . . .
C2 C -0.0310(4) 0.3944(4) 0.9030(3) 0.0448(7) Uani 1 1 d . . . . .
H2A H -0.068269 0.494628 0.907123 0.054 Uiso 1 1 calc R U . . .
H2B H -0.007973 0.359755 0.965544 0.054 Uiso 1 1 calc R U . . .
C21 C 0.1111(4) -0.0205(4) 0.6469(3) 0.0471(8) Uani 1 1 d . . . . .
C9 C 0.2729(4) 0.2093(4) 0.9435(2) 0.0403(7) Uani 1 1 d . . . . .
C3 C 0.2766(4) 0.3096(4) 0.8597(2) 0.0410(7) Uani 1 1 d . . . . .
H3 H 0.301327 0.391883 0.877912 0.049 Uiso 1 1 calc R U . . .
O2 O -0.3062(4) 0.4025(4) 0.9135(3) 0.0771(10) Uani 1 1 d . . . . .
C10 C 0.3409(5) 0.2184(4) 1.0223(3) 0.0502(8) Uani 1 1 d . . . . .
H10 H 0.385986 0.289158 1.027695 0.060 Uiso 1 1 calc R U . . .
C15 C -0.0184(4) 0.4920(4) 0.6994(2) 0.0433(7) Uani 1 1 d . . . . .
C5 C 0.5621(4) 0.2417(4) 0.7502(3) 0.0496(8) Uani 1 1 d . . . . .
H5 H 0.592601 0.302778 0.784019 0.060 Uiso 1 1 calc R U . . .
C17 C -0.1505(6) 0.4475(5) 0.5765(3) 0.0590(10) Uani 1 1 d . . . . .
H17 H -0.157489 0.390007 0.529031 0.071 Uiso 1 1 calc R U . . .
C20 C -0.1348(5) 0.6185(4) 0.7187(3) 0.0565(9) Uani 1 1 d . . . . .
H20 H -0.130065 0.675905 0.767029 0.068 Uiso 1 1 calc R U . . .
C14 C 0.1243(5) 0.4560(4) 0.7492(3) 0.0475(8) Uani 1 1 d . . . . .
H14A H 0.223936 0.423210 0.700331 0.057 Uiso 1 1 calc R U . . .
H14B H 0.127247 0.539307 0.779026 0.057 Uiso 1 1 calc R U . . .
C1 C -0.1635(4) 0.3406(4) 0.8797(3) 0.0500(8) Uani 1 1 d . . . . .
C12 C 0.2682(5) 0.0169(5) 1.0843(3) 0.0581(10) Uani 1 1 d . . . . .
H12 H 0.263777 -0.049581 1.131928 0.070 Uiso 1 1 calc R U . . .
C18 C -0.2624(5) 0.5762(5) 0.5971(3) 0.0582(10) Uani 1 1 d . . . . .
C7 C 0.6235(5) 0.0696(5) 0.6254(3) 0.0593(10) Uani 1 1 d . . . . .
H7 H 0.695924 0.012869 0.574914 0.071 Uiso 1 1 calc R U . . .
C6 C 0.6723(5) 0.1591(5) 0.6746(3) 0.0607(11) Uani 1 1 d . . . . .
H6 H 0.778418 0.163997 0.657190 0.073 Uiso 1 1 calc R U . . .
C16 C -0.0276(5) 0.4058(4) 0.6282(3) 0.0509(8) Uani 1 1 d . . . . .
H16 H 0.049320 0.319509 0.615198 0.061 Uiso 1 1 calc R U . . .
C19 C -0.2581(6) 0.6619(5) 0.6682(4) 0.0694(12) Uani 1 1 d . . . . .
H19 H -0.336501 0.747347 0.682001 0.083 Uiso 1 1 calc R U . . .
C8 C 0.4638(5) 0.0664(5) 0.6532(3) 0.0528(9) Uani 1 1 d . . . . .
H8 H 0.429444 0.007792 0.619523 0.063 Uiso 1 1 calc R U . . .
C11 C 0.3390(5) 0.1177(5) 1.0929(3) 0.0584(10) Uani 1 1 d . . . . .
H11 H 0.385942 0.118696 1.146079 0.070 Uiso 1 1 calc R U . . .
C13 C 0.2029(5) 0.0161(4) 1.0027(3) 0.0501(8) Uani 1 1 d . . . . .
H13 H 0.155408 -0.052760 0.996477 0.060 Uiso 1 1 calc R U . . .
C22 C 0.0959(7) -0.1515(5) 0.6089(4) 0.0683(12) Uani 1 1 d . . . . .
H22A H 0.094304 -0.217284 0.660355 0.102 Uiso 1 1 calc R U . . .
H22B H -0.003220 -0.131141 0.585566 0.102 Uiso 1 1 calc R U . . .
H22C H 0.186789 -0.189617 0.556435 0.102 Uiso 1 1 calc R U . . .
O5 O -0.3708(5) 0.5622(7) 0.4634(3) 0.1148(18) Uani 1 1 d . . . . .
N4 N -0.3861(6) 0.6267(6) 0.5371(4) 0.0869(14) Uani 1 1 d . . . . .
O6 O -0.4968(7) 0.7322(7) 0.5650(5) 0.145(2) Uani 1 1 d . . . . .
O1S O 0.1520(6) -0.2523(4) 0.8609(3) 0.0894(11) Uani 1 1 d . . . . .
C1S C 0.3310(9) -0.3026(8) 0.8411(6) 0.105(2) Uani 1 1 d . . . . .
H1S1 H 0.372760 -0.230134 0.855270 0.158 Uiso 1 1 calc R U . . .
H1S2 H 0.371900 -0.330032 0.773731 0.158 Uiso 1 1 calc R U . . .
H1S3 H 0.364968 -0.380508 0.881404 0.158 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.933(3) . ?
Cu1 O1 1.936(3) . ?
Cu1 N2 2.028(3) . ?
Cu1 N1 2.050(3) . ?
Cu1 N3 2.392(3) . ?
O3 C21 1.294(5) . ?
N1 C2 1.486(5) . ?
N1 C14 1.498(5) . ?
N1 C3 1.500(4) . ?
O1 C1 1.288(5) . ?
N2 C8 1.336(5) . ?
N2 C4 1.342(4) . ?
N3 C9 1.335(4) . ?
N3 C13 1.337(5) . ?
O4 C21 1.218(5) . ?
C4 C5 1.374(5) . ?
C4 C3 1.535(5) . ?
C2 C1 1.527(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C21 C22 1.507(5) . ?
C9 C10 1.388(5) . ?
C9 C3 1.520(5) . ?
C3 H3 0.9800 . ?
O2 C1 1.225(5) . ?
C10 C11 1.390(6) . ?
C10 H10 0.9300 . ?
C15 C20 1.377(5) . ?
C15 C16 1.390(5) . ?
C15 C14 1.512(5) . ?
C5 C6 1.388(6) . ?
C5 H5 0.9300 . ?
C17 C18 1.379(6) . ?
C17 C16 1.384(6) . ?
C17 H17 0.9300 . ?
C20 C19 1.377(6) . ?
C20 H20 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C12 C11 1.368(7) . ?
C12 C13 1.390(6) . ?
C12 H12 0.9300 . ?
C18 C19 1.369(7) . ?
C18 N4 1.478(6) . ?
C7 C6 1.381(7) . ?
C7 C8 1.387(6) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C16 H16 0.9300 . ?
C19 H19 0.9300 . ?
C8 H8 0.9300 . ?
C11 H11 0.9300 . ?
C13 H13 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
O5 N4 1.212(7) . ?
N4 O6 1.226(7) . ?
O1S C1S 1.473(8) . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cu1 O1 95.35(13) . . ?
O3 Cu1 N2 99.55(13) . . ?
O1 Cu1 N2 162.98(12) . . ?
O3 Cu1 N1 178.81(11) . . ?
O1 Cu1 N1 83.79(12) . . ?
N2 Cu1 N1 81.18(12) . . ?
O3 Cu1 N3 104.05(12) . . ?
O1 Cu1 N3 100.33(12) . . ?
N2 Cu1 N3 84.03(12) . . ?
N1 Cu1 N3 76.94(11) . . ?
C21 O3 Cu1 112.5(2) . . ?
C2 N1 C14 110.8(3) . . ?
C2 N1 C3 116.0(3) . . ?
C14 N1 C3 108.2(3) . . ?
C2 N1 Cu1 104.6(2) . . ?
C14 N1 Cu1 116.9(2) . . ?
C3 N1 Cu1 100.2(2) . . ?
C1 O1 Cu1 115.9(2) . . ?
C8 N2 C4 118.6(3) . . ?
C8 N2 Cu1 130.0(3) . . ?
C4 N2 Cu1 111.4(2) . . ?
C9 N3 C13 118.0(3) . . ?
C9 N3 Cu1 104.7(2) . . ?
C13 N3 Cu1 137.3(3) . . ?
N2 C4 C5 122.7(4) . . ?
N2 C4 C3 113.8(3) . . ?
C5 C4 C3 123.4(3) . . ?
N1 C2 C1 109.9(3) . . ?
N1 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
O4 C21 O3 123.4(3) . . ?
O4 C21 C22 120.5(4) . . ?
O3 C21 C22 116.2(4) . . ?
N3 C9 C10 123.5(3) . . ?
N3 C9 C3 114.9(3) . . ?
C10 C9 C3 121.5(3) . . ?
N1 C3 C9 110.5(3) . . ?
N1 C3 C4 105.7(3) . . ?
C9 C3 C4 106.8(3) . . ?
N1 C3 H3 111.2 . . ?
C9 C3 H3 111.2 . . ?
C4 C3 H3 111.2 . . ?
C9 C10 C11 117.3(4) . . ?
C9 C10 H10 121.3 . . ?
C11 C10 H10 121.3 . . ?
C20 C15 C16 119.0(3) . . ?
C20 C15 C14 119.2(3) . . ?
C16 C15 C14 121.5(3) . . ?
C4 C5 C6 118.3(4) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C18 C17 C16 118.5(4) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C19 C20 C15 121.4(4) . . ?
C19 C20 H20 119.3 . . ?
C15 C20 H20 119.3 . . ?
N1 C14 C15 113.9(3) . . ?
N1 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
N1 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
O2 C1 O1 125.6(4) . . ?
O2 C1 C2 118.9(4) . . ?
O1 C1 C2 115.5(3) . . ?
C11 C12 C13 118.7(4) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C19 C18 C17 122.3(4) . . ?
C19 C18 N4 118.6(5) . . ?
C17 C18 N4 119.0(4) . . ?
C6 C7 C8 118.3(4) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C19 C20 118.3(4) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
N2 C8 C7 122.5(4) . . ?
N2 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
N3 C13 C12 122.5(4) . . ?
N3 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5 N4 O6 124.4(5) . . ?
O5 N4 C18 118.2(5) . . ?
O6 N4 C18 117.4(5) . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N2 C4 C5 -0.4(5) . . . . ?
Cu1 N2 C4 C5 -179.6(3) . . . . ?
C8 N2 C4 C3 -177.2(3) . . . . ?
Cu1 N2 C4 C3 3.6(4) . . . . ?
C14 N1 C2 C1 93.6(3) . . . . ?
C3 N1 C2 C1 -142.6(3) . . . . ?
Cu1 N1 C2 C1 -33.2(3) . . . . ?
Cu1 O3 C21 O4 4.1(5) . . . . ?
Cu1 O3 C21 C22 -175.5(3) . . . . ?
C13 N3 C9 C10 0.6(5) . . . . ?
Cu1 N3 C9 C10 -179.0(3) . . . . ?
C13 N3 C9 C3 178.0(3) . . . . ?
Cu1 N3 C9 C3 -1.6(3) . . . . ?
C2 N1 C3 C9 50.1(4) . . . . ?
C14 N1 C3 C9 175.3(3) . . . . ?
Cu1 N1 C3 C9 -61.8(3) . . . . ?
C2 N1 C3 C4 165.3(3) . . . . ?
C14 N1 C3 C4 -69.5(3) . . . . ?
Cu1 N1 C3 C4 53.4(3) . . . . ?
N3 C9 C3 N1 41.8(4) . . . . ?
C10 C9 C3 N1 -140.7(3) . . . . ?
N3 C9 C3 C4 -72.7(4) . . . . ?
C10 C9 C3 C4 104.8(4) . . . . ?
N2 C4 C3 N1 -39.9(4) . . . . ?
C5 C4 C3 N1 143.3(3) . . . . ?
N2 C4 C3 C9 77.8(3) . . . . ?
C5 C4 C3 C9 -99.0(4) . . . . ?
N3 C9 C10 C11 0.5(6) . . . . ?
C3 C9 C10 C11 -176.7(3) . . . . ?
N2 C4 C5 C6 -0.3(5) . . . . ?
C3 C4 C5 C6 176.2(3) . . . . ?
C16 C15 C20 C19 -1.0(6) . . . . ?
C14 C15 C20 C19 173.4(4) . . . . ?
C2 N1 C14 C15 -59.0(4) . . . . ?
C3 N1 C14 C15 172.8(3) . . . . ?
Cu1 N1 C14 C15 60.7(4) . . . . ?
C20 C15 C14 N1 108.5(4) . . . . ?
C16 C15 C14 N1 -77.2(5) . . . . ?
Cu1 O1 C1 O2 178.3(4) . . . . ?
Cu1 O1 C1 C2 -4.1(4) . . . . ?
N1 C2 C1 O2 -155.6(4) . . . . ?
N1 C2 C1 O1 26.7(5) . . . . ?
C16 C17 C18 C19 -1.7(7) . . . . ?
C16 C17 C18 N4 175.0(4) . . . . ?
C8 C7 C6 C5 0.6(6) . . . . ?
C4 C5 C6 C7 0.2(6) . . . . ?
C18 C17 C16 C15 0.3(6) . . . . ?
C20 C15 C16 C17 1.0(6) . . . . ?
C14 C15 C16 C17 -173.3(4) . . . . ?
C17 C18 C19 C20 1.7(7) . . . . ?
N4 C18 C19 C20 -175.0(4) . . . . ?
C15 C20 C19 C18 -0.3(7) . . . . ?
C4 N2 C8 C7 1.2(6) . . . . ?
Cu1 N2 C8 C7 -179.7(3) . . . . ?
C6 C7 C8 N2 -1.3(6) . . . . ?
C13 C12 C11 C10 1.7(6) . . . . ?
C9 C10 C11 C12 -1.7(6) . . . . ?
C9 N3 C13 C12 -0.7(6) . . . . ?
Cu1 N3 C13 C12 178.8(3) . . . . ?
C11 C12 C13 N3 -0.5(6) . . . . ?
C19 C18 N4 O5 166.5(5) . . . . ?
C17 C18 N4 O5 -10.3(7) . . . . ?
C19 C18 N4 O6 -12.9(8) . . . . ?
C17 C18 N4 O6 170.3(6) . . . . ?

_refine_diff_density_max         0.675
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.073



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuLHsal
_database_code_depnum_ccdc_archive 'CCDC 2112727'
loop_
_audit_author_name
_audit_author_address
'Sukanta Mandal'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2021-09-28 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H22 Cu N3 O5'
_chemical_formula_sum            'C27 H22 Cu N3 O5'
_chemical_formula_weight         532.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      Monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.135(4)
_cell_length_b                   9.278(2)
_cell_length_c                   15.307(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.47(3)
_cell_angle_gamma                90
_cell_volume                     2504.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5305
_cell_measurement_theta_min      2.587
_cell_measurement_theta_max      28.139

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.914
_shelx_estimated_absorpt_T_min   0.877
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15536
_diffrn_reflns_av_unetI/netI     0.1221
_diffrn_reflns_av_R_equivalents  0.1383
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.587
_diffrn_reflns_theta_max         28.139
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             5305
_reflns_number_gt                2890
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker Saint Plus'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Ortep-3 for Windows ver 2014.1 University of Glasgow 2014'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0851P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5305
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1825
_refine_ls_wR_factor_gt          0.1402
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.54252(3) 0.12795(5) 0.30885(4) 0.0424(2) Uani 1 1 d . . . . .
N1 N 0.61977(18) 0.0431(3) 0.2408(2) 0.0404(8) Uani 1 1 d . . . . .
O3 O 0.47480(15) 0.2175(3) 0.3752(2) 0.0532(8) Uani 1 1 d . . . . .
O1 O 0.58625(16) 0.3149(3) 0.2850(2) 0.0544(8) Uani 1 1 d . . . . .
N2 N 0.50950(19) -0.0861(4) 0.3023(3) 0.0452(9) Uani 1 1 d . . . . .
N3 N 0.6381(2) 0.0540(4) 0.4266(3) 0.0496(9) Uani 1 1 d . . . . .
O4 O 0.37344(18) 0.1820(4) 0.2629(2) 0.0661(10) Uani 1 1 d . . . . .
C3 C 0.6419(2) -0.0905(4) 0.2956(3) 0.0419(10) Uani 1 1 d . . . . .
H3 H 0.677062 -0.149353 0.270849 0.050 Uiso 1 1 calc R U . . .
C8 C 0.4422(2) -0.1476(5) 0.3043(3) 0.0514(12) Uani 1 1 d . . . . .
H8 H 0.401509 -0.088776 0.308126 0.062 Uiso 1 1 calc R U . . .
C15 C 0.5456(3) 0.1227(5) 0.0868(3) 0.0504(11) Uani 1 1 d . . . . .
O5 O 0.24721(18) 0.2977(5) 0.2680(2) 0.0745(11) Uani 1 1 d . . . . .
C4 C 0.5684(2) -0.1730(5) 0.2944(3) 0.0432(10) Uani 1 1 d . . . . .
O2 O 0.6908(2) 0.4137(4) 0.2548(3) 0.0878(14) Uani 1 1 d . . . . .
C21 C 0.4054(2) 0.2383(5) 0.3372(3) 0.0453(10) Uani 1 1 d . . . . .
C22 C 0.3603(2) 0.3362(5) 0.3842(3) 0.0415(9) Uani 1 1 d . . . . .
C27 C 0.3940(3) 0.4059(5) 0.4642(3) 0.0553(12) Uani 1 1 d . . . . .
H27 H 0.444891 0.388564 0.490230 0.066 Uiso 1 1 calc R U . . .
C26 C 0.3534(3) 0.5019(6) 0.5071(4) 0.0674(14) Uani 1 1 d . . . . .
H26 H 0.377150 0.548147 0.560054 0.081 Uiso 1 1 calc R U . . .
C1 C 0.6508(2) 0.3088(5) 0.2635(3) 0.0500(11) Uani 1 1 d . . . . .
C23 C 0.2832(2) 0.3653(5) 0.3457(3) 0.0521(11) Uani 1 1 d . . . . .
C5 C 0.5621(3) -0.3238(5) 0.2897(3) 0.0499(11) Uani 1 1 d . . . . .
H5 H 0.602899 -0.380751 0.283964 0.060 Uiso 1 1 calc R U . . .
C2 C 0.6808(2) 0.1578(5) 0.2496(3) 0.0456(10) Uani 1 1 d . . . . .
H2A H 0.700266 0.157970 0.195691 0.055 Uiso 1 1 calc R U . . .
H2B H 0.722360 0.134434 0.300006 0.055 Uiso 1 1 calc R U . . .
C14 C 0.5894(3) 0.0041(5) 0.1436(3) 0.0495(11) Uani 1 1 d . . . . .
H14A H 0.556622 -0.079320 0.140412 0.059 Uiso 1 1 calc R U . . .
H14B H 0.631579 -0.023418 0.118097 0.059 Uiso 1 1 calc R U . . .
C9 C 0.6765(2) -0.0506(5) 0.3931(3) 0.0445(10) Uani 1 1 d . . . . .
C7 C 0.4321(2) -0.2975(5) 0.3006(3) 0.0573(13) Uani 1 1 d . . . . .
H7 H 0.385482 -0.337343 0.302699 0.069 Uiso 1 1 calc R U . . .
C24 C 0.2428(3) 0.4601(6) 0.3889(4) 0.0648(14) Uani 1 1 d . . . . .
H24 H 0.192005 0.478711 0.363316 0.078 Uiso 1 1 calc R U . . .
C10 C 0.7395(3) -0.1199(6) 0.4451(4) 0.0617(13) Uani 1 1 d . . . . .
H10 H 0.765413 -0.190090 0.420845 0.074 Uiso 1 1 calc R U . . .
C20 C 0.5727(3) 0.1882(6) 0.0178(3) 0.0651(14) Uani 1 1 d . . . . .
H20 H 0.619798 0.161147 0.008889 0.078 Uiso 1 1 calc R U . . .
C11 C 0.7626(3) -0.0797(7) 0.5360(4) 0.0724(15) Uani 1 1 d . . . . .
H11 H 0.804447 -0.124028 0.573009 0.087 Uiso 1 1 calc R U . . .
C13 C 0.6612(3) 0.0909(6) 0.5127(4) 0.0634(13) Uani 1 1 d . . . . .
H13 H 0.635188 0.162732 0.535372 0.076 Uiso 1 1 calc R U . . .
C16 C 0.4743(3) 0.1628(6) 0.0979(4) 0.0675(14) Uani 1 1 d . . . . .
H16 H 0.454809 0.119091 0.142313 0.081 Uiso 1 1 calc R U . . .
C25 C 0.2771(3) 0.5257(6) 0.4682(4) 0.0742(16) Uani 1 1 d . . . . .
H25 H 0.249093 0.586649 0.496250 0.089 Uiso 1 1 calc R U . . .
C6 C 0.4925(3) -0.3862(5) 0.2939(4) 0.0576(13) Uani 1 1 d . . . . .
H6 H 0.486804 -0.485825 0.292187 0.069 Uiso 1 1 calc R U . . .
C12 C 0.7237(3) 0.0249(7) 0.5703(4) 0.0734(16) Uani 1 1 d . . . . .
H12 H 0.738394 0.051353 0.630430 0.088 Uiso 1 1 calc R U . . .
C17 C 0.4318(4) 0.2683(7) 0.0428(5) 0.090(2) Uani 1 1 d . . . . .
H17 H 0.384889 0.296152 0.051852 0.108 Uiso 1 1 calc R U . . .
C18 C 0.4601(4) 0.3324(7) -0.0262(5) 0.094(2) Uani 1 1 d . . . . .
H18 H 0.431280 0.400938 -0.063564 0.113 Uiso 1 1 calc R U . . .
C19 C 0.5303(4) 0.2938(7) -0.0384(4) 0.0839(19) Uani 1 1 d . . . . .
H19 H 0.549493 0.337002 -0.083237 0.101 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.952(3) . ?
Cu1 O1 1.977(3) . ?
Cu1 N2 2.070(4) . ?
Cu1 N1 2.085(3) . ?
Cu1 N3 2.296(4) . ?
N1 C3 1.497(5) . ?
N1 C14 1.507(5) . ?
N1 C2 1.519(5) . ?
O3 C21 1.273(5) . ?
O1 C1 1.288(5) . ?
N2 C8 1.355(5) . ?
N2 C4 1.366(5) . ?
N3 C13 1.330(6) . ?
N3 C9 1.362(5) . ?
O4 C21 1.263(5) . ?
C3 C9 1.523(6) . ?
C3 C4 1.535(5) . ?
C3 H3 0.9800 . ?
C8 C7 1.402(6) . ?
C8 H8 0.9300 . ?
C15 C16 1.393(7) . ?
C15 C20 1.403(7) . ?
C15 C14 1.508(6) . ?
O5 C23 1.368(6) . ?
C4 C5 1.404(6) . ?
O2 C1 1.240(5) . ?
C21 C22 1.511(6) . ?
C22 C27 1.395(6) . ?
C22 C23 1.411(6) . ?
C27 C26 1.410(6) . ?
C27 H27 0.9300 . ?
C26 C25 1.391(7) . ?
C26 H26 0.9300 . ?
C1 C2 1.535(6) . ?
C23 C24 1.405(6) . ?
C5 C6 1.403(6) . ?
C5 H5 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C9 C10 1.390(6) . ?
C7 C6 1.394(6) . ?
C7 H7 0.9300 . ?
C24 C25 1.370(8) . ?
C24 H24 0.9300 . ?
C10 C11 1.406(7) . ?
C10 H10 0.9300 . ?
C20 C19 1.408(8) . ?
C20 H20 0.9300 . ?
C11 C12 1.374(8) . ?
C11 H11 0.9300 . ?
C13 C12 1.404(7) . ?
C13 H13 0.9300 . ?
C16 C17 1.400(8) . ?
C16 H16 0.9300 . ?
C25 H25 0.9300 . ?
C6 H6 0.9300 . ?
C12 H12 0.9300 . ?
C17 C18 1.409(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.376(9) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cu1 O1 92.92(13) . . ?
O3 Cu1 N2 102.90(13) . . ?
O1 Cu1 N2 163.17(13) . . ?
O3 Cu1 N1 176.32(13) . . ?
O1 Cu1 N1 83.92(12) . . ?
N2 Cu1 N1 80.45(13) . . ?
O3 Cu1 N3 99.78(13) . . ?
O1 Cu1 N3 98.37(14) . . ?
N2 Cu1 N3 84.72(15) . . ?
N1 Cu1 N3 78.88(14) . . ?
C3 N1 C14 110.1(3) . . ?
C3 N1 C2 115.8(3) . . ?
C14 N1 C2 110.3(3) . . ?
C3 N1 Cu1 99.0(2) . . ?
C14 N1 Cu1 116.8(3) . . ?
C2 N1 Cu1 104.6(2) . . ?
C21 O3 Cu1 120.1(3) . . ?
C1 O1 Cu1 115.8(3) . . ?
C8 N2 C4 118.7(4) . . ?
C8 N2 Cu1 130.9(3) . . ?
C4 N2 Cu1 110.3(3) . . ?
C13 N3 C9 119.0(4) . . ?
C13 N3 Cu1 135.0(3) . . ?
C9 N3 Cu1 106.0(3) . . ?
N1 C3 C9 110.1(3) . . ?
N1 C3 C4 106.6(3) . . ?
C9 C3 C4 107.0(3) . . ?
N1 C3 H3 111.0 . . ?
C9 C3 H3 111.0 . . ?
C4 C3 H3 111.0 . . ?
N2 C8 C7 121.8(4) . . ?
N2 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C16 C15 C20 118.3(5) . . ?
C16 C15 C14 120.3(5) . . ?
C20 C15 C14 121.3(4) . . ?
N2 C4 C5 122.5(4) . . ?
N2 C4 C3 113.6(4) . . ?
C5 C4 C3 123.9(4) . . ?
O4 C21 O3 123.1(4) . . ?
O4 C21 C22 119.5(4) . . ?
O3 C21 C22 117.4(4) . . ?
C27 C22 C23 117.8(4) . . ?
C27 C22 C21 121.5(4) . . ?
C23 C22 C21 120.6(4) . . ?
C22 C27 C26 122.2(4) . . ?
C22 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C25 C26 C27 118.4(5) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 H26 120.8 . . ?
O2 C1 O1 125.6(4) . . ?
O2 C1 C2 117.8(4) . . ?
O1 C1 C2 116.6(4) . . ?
O5 C23 C24 120.1(4) . . ?
O5 C23 C22 120.1(4) . . ?
C24 C23 C22 119.8(5) . . ?
C6 C5 C4 118.1(4) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
N1 C2 C1 112.2(3) . . ?
N1 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N1 C14 C15 114.6(3) . . ?
N1 C14 H14A 108.6 . . ?
C15 C14 H14A 108.6 . . ?
N1 C14 H14B 108.6 . . ?
C15 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
N3 C9 C10 122.5(4) . . ?
N3 C9 C3 114.4(4) . . ?
C10 C9 C3 123.0(4) . . ?
C6 C7 C8 119.4(4) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C25 C24 C23 121.1(5) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C9 C10 C11 117.4(5) . . ?
C9 C10 H10 121.3 . . ?
C11 C10 H10 121.3 . . ?
C15 C20 C19 121.6(5) . . ?
C15 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C12 C11 C10 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
N3 C13 C12 122.1(5) . . ?
N3 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C15 C16 C17 120.7(6) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C24 C25 C26 120.6(5) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C7 C6 C5 119.4(4) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C11 C12 C13 118.7(5) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C16 C17 C18 120.1(6) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.1(6) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 119.3(6) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 N1 C3 C9 177.0(3) . . . . ?
C2 N1 C3 C9 51.1(4) . . . . ?
Cu1 N1 C3 C9 -60.0(3) . . . . ?
C14 N1 C3 C4 -67.3(4) . . . . ?
C2 N1 C3 C4 166.8(3) . . . . ?
Cu1 N1 C3 C4 55.7(3) . . . . ?
C4 N2 C8 C7 1.7(7) . . . . ?
Cu1 N2 C8 C7 -178.7(3) . . . . ?
C8 N2 C4 C5 -1.2(7) . . . . ?
Cu1 N2 C4 C5 179.2(4) . . . . ?
C8 N2 C4 C3 -178.4(4) . . . . ?
Cu1 N2 C4 C3 1.9(5) . . . . ?
N1 C3 C4 N2 -40.7(5) . . . . ?
C9 C3 C4 N2 77.1(5) . . . . ?
N1 C3 C4 C5 142.2(4) . . . . ?
C9 C3 C4 C5 -100.1(5) . . . . ?
Cu1 O3 C21 O4 12.8(6) . . . . ?
Cu1 O3 C21 C22 -166.9(3) . . . . ?
O4 C21 C22 C27 -177.1(4) . . . . ?
O3 C21 C22 C27 2.6(6) . . . . ?
O4 C21 C22 C23 -0.2(7) . . . . ?
O3 C21 C22 C23 179.5(4) . . . . ?
C23 C22 C27 C26 0.5(8) . . . . ?
C21 C22 C27 C26 177.5(5) . . . . ?
C22 C27 C26 C25 0.8(9) . . . . ?
Cu1 O1 C1 O2 -172.4(5) . . . . ?
Cu1 O1 C1 C2 6.3(6) . . . . ?
C27 C22 C23 O5 -178.8(4) . . . . ?
C21 C22 C23 O5 4.2(7) . . . . ?
C27 C22 C23 C24 -1.0(7) . . . . ?
C21 C22 C23 C24 -178.0(4) . . . . ?
N2 C4 C5 C6 -0.3(8) . . . . ?
C3 C4 C5 C6 176.6(4) . . . . ?
C3 N1 C2 C1 -133.1(4) . . . . ?
C14 N1 C2 C1 101.0(4) . . . . ?
Cu1 N1 C2 C1 -25.3(4) . . . . ?
O2 C1 C2 N1 -166.8(4) . . . . ?
O1 C1 C2 N1 14.4(6) . . . . ?
C3 N1 C14 C15 163.8(3) . . . . ?
C2 N1 C14 C15 -67.2(4) . . . . ?
Cu1 N1 C14 C15 51.9(4) . . . . ?
C16 C15 C14 N1 -70.8(6) . . . . ?
C20 C15 C14 N1 113.7(5) . . . . ?
C13 N3 C9 C10 -0.5(7) . . . . ?
Cu1 N3 C9 C10 179.0(3) . . . . ?
C13 N3 C9 C3 176.3(4) . . . . ?
Cu1 N3 C9 C3 -4.2(4) . . . . ?
N1 C3 C9 N3 44.2(5) . . . . ?
C4 C3 C9 N3 -71.3(4) . . . . ?
N1 C3 C9 C10 -139.0(4) . . . . ?
C4 C3 C9 C10 105.5(5) . . . . ?
N2 C8 C7 C6 -0.7(8) . . . . ?
O5 C23 C24 C25 178.0(5) . . . . ?
C22 C23 C24 C25 0.2(8) . . . . ?
N3 C9 C10 C11 0.9(7) . . . . ?
C3 C9 C10 C11 -175.6(5) . . . . ?
C16 C15 C20 C19 1.2(7) . . . . ?
C14 C15 C20 C19 176.7(5) . . . . ?
C9 C10 C11 C12 -0.3(8) . . . . ?
C9 N3 C13 C12 -0.5(8) . . . . ?
Cu1 N3 C13 C12 -179.7(4) . . . . ?
C20 C15 C16 C17 -1.5(8) . . . . ?
C14 C15 C16 C17 -177.1(5) . . . . ?
C23 C24 C25 C26 1.2(9) . . . . ?
C27 C26 C25 C24 -1.7(9) . . . . ?
C8 C7 C6 C5 -0.8(8) . . . . ?
C4 C5 C6 C7 1.3(8) . . . . ?
C10 C11 C12 C13 -0.6(9) . . . . ?
N3 C13 C12 C11 1.0(9) . . . . ?
C15 C16 C17 C18 1.7(9) . . . . ?
C16 C17 C18 C19 -1.4(9) . . . . ?
C17 C18 C19 C20 1.1(9) . . . . ?
C15 C20 C19 C18 -0.9(9) . . . . ?

_refine_diff_density_max         0.425
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.102



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuLOMeFla
_database_code_depnum_ccdc_archive 'CCDC 2112724'
loop_
_audit_author_name
_audit_author_address
'Sukanta Mandal'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2021-09-28 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C36 H29 Cu N3 O6), 2(C H2 Cl2), 3(O)'
_chemical_formula_sum            'C74 H62 Cl4 Cu2 N6 O15'
_chemical_formula_weight         1544.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      Monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.679(14)
_cell_length_b                   12.824(4)
_cell_length_c                   15.166(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.650(9)
_cell_angle_gamma                90
_cell_volume                     7127(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7263
_cell_measurement_theta_min      2.312
_cell_measurement_theta_max      26.389

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             3176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.818
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            131686
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.312
_diffrn_reflns_theta_max         26.389
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7263
_reflns_number_gt                5879
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker Saint Plus'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Ortep-3 for Windows ver 2014.1 University of Glasgow 2014'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0903P)²+15.6990P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7263
_refine_ls_number_parameters     456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1666
_refine_ls_wR_factor_gt          0.1454
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.37260(2) 0.15943(3) 0.05408(3) 0.04368(14) Uani 1 1 d . . . . .
O4 O 0.43156(7) 0.15744(17) 0.03175(18) 0.0582(6) Uani 1 1 d . . . . .
N3 N 0.31326(8) 0.1581(2) 0.0905(2) 0.0519(6) Uani 1 1 d . . . . .
O3 O 0.39406(6) 0.28883(17) 0.10795(17) 0.0534(5) Uani 1 1 d . . . . .
N1 N 0.34750(6) 0.01984(17) 0.00657(16) 0.0386(5) Uani 1 1 d . . . . .
O1 O 0.35148(7) 0.20160(16) -0.07587(16) 0.0533(5) Uani 1 1 d . . . . .
O2 O 0.30568(8) 0.1645(2) -0.20438(18) 0.0655(7) Uani 1 1 d . . . . .
O5 O 0.47523(6) 0.43938(19) 0.12867(18) 0.0586(6) Uani 1 1 d . . . . .
N2 N 0.38918(7) 0.0788(2) 0.17593(17) 0.0458(6) Uani 1 1 d . . . . .
C15 C 0.36411(8) -0.1623(2) -0.0359(2) 0.0405(6) Uani 1 1 d . . . . .
O6 O 0.33165(8) -0.46941(18) -0.10477(19) 0.0661(7) Uani 1 1 d . . . . .
C17 C 0.35973(9) -0.3403(2) 0.0140(2) 0.0487(7) Uani 1 1 d . . . . .
H17 H 0.363920 -0.388610 0.061969 0.058 Uiso 1 1 calc R U . . .
C29 C 0.42590(8) 0.3164(2) 0.1027(2) 0.0457(7) Uani 1 1 d . . . . .
C5 C 0.37867(9) -0.0814(3) 0.2437(2) 0.0501(7) Uani 1 1 d . . . . .
H5 H 0.364736 -0.141287 0.240097 0.060 Uiso 1 1 calc R U . . .
C1 C 0.32516(9) 0.1450(2) -0.1250(2) 0.0460(7) Uani 1 1 d . . . . .
C3 C 0.33611(8) -0.0161(2) 0.0867(2) 0.0410(6) Uani 1 1 d . . . . .
H3 H 0.326844 -0.087739 0.076878 0.049 Uiso 1 1 calc R U . . .
C14 C 0.37532(8) -0.0507(2) -0.0119(2) 0.0438(6) Uani 1 1 d . . . . .
H14A H 0.396868 -0.050577 0.042820 0.053 Uiso 1 1 calc R U . . .
H14B H 0.382286 -0.021198 -0.062646 0.053 Uiso 1 1 calc R U . . .
C2 C 0.31749(8) 0.0438(2) -0.0800(2) 0.0452(6) Uani 1 1 d . . . . .
H2A H 0.294848 0.051141 -0.065911 0.054 Uiso 1 1 calc R U . . .
H2B H 0.314656 -0.013413 -0.123519 0.054 Uiso 1 1 calc R U . . .
C4 C 0.36962(8) -0.0092(2) 0.1729(2) 0.0424(6) Uani 1 1 d . . . . .
C28 C 0.44220(8) 0.4103(2) 0.1376(2) 0.0480(7) Uani 1 1 d . . . . .
C27 C 0.42886(9) 0.4887(2) 0.1891(2) 0.0492(7) Uani 1 1 d . . . . .
C35 C 0.49313(9) 0.3756(3) 0.0864(2) 0.0557(8) Uani 1 1 d . . . . .
C20 C 0.34893(11) -0.1952(3) -0.1277(2) 0.0551(8) Uani 1 1 d . . . . .
H20 H 0.345666 -0.147490 -0.175879 0.066 Uiso 1 1 calc R U . . .
C26 C 0.39905(10) 0.4701(3) 0.2198(2) 0.0560(8) Uani 1 1 d . . . . .
H26 H 0.386383 0.407486 0.204833 0.067 Uiso 1 1 calc R U . . .
C30 C 0.44488(9) 0.2442(3) 0.0596(2) 0.0484(7) Uani 1 1 d . . . . .
C9 C 0.30774(8) 0.0570(2) 0.1023(2) 0.0454(6) Uani 1 1 d . . . . .
C18 C 0.34328(9) -0.3708(2) -0.0777(2) 0.0484(7) Uani 1 1 d . . . . .
C22 C 0.44667(10) 0.5855(3) 0.2117(3) 0.0608(9) Uani 1 1 d . . . . .
H22 H 0.466246 0.601548 0.191042 0.073 Uiso 1 1 calc R U . . .
C19 C 0.33864(11) -0.2981(3) -0.1481(2) 0.0597(9) Uani 1 1 d . . . . .
H19 H 0.328487 -0.318672 -0.209846 0.072 Uiso 1 1 calc R U . . .
C16 C 0.36983(9) -0.2371(2) 0.0332(2) 0.0458(7) Uani 1 1 d . . . . .
H16 H 0.380868 -0.217282 0.094831 0.055 Uiso 1 1 calc R U . . .
C36 C 0.47962(9) 0.2791(3) 0.0518(2) 0.0529(7) Uani 1 1 d . . . . .
C8 C 0.41796(9) 0.0970(3) 0.2514(2) 0.0576(8) Uani 1 1 d . . . . .
H8 H 0.431300 0.158020 0.254360 0.069 Uiso 1 1 calc R U . . .
C34 C 0.52623(10) 0.4135(4) 0.0805(3) 0.0689(10) Uani 1 1 d . . . . .
H34 H 0.534743 0.479207 0.103249 0.083 Uiso 1 1 calc R U . . .
C23 C 0.43497(13) 0.6573(3) 0.2649(3) 0.0716(11) Uani 1 1 d . . . . .
H23 H 0.447054 0.720782 0.279706 0.086 Uiso 1 1 calc R U . . .
C21 C 0.34246(14) -0.5502(3) -0.0382(3) 0.0805(12) Uani 1 1 d . . . . .
H21A H 0.332418 -0.615134 -0.066415 0.121 Uiso 1 1 calc R U . . .
H21B H 0.368599 -0.554753 -0.016071 0.121 Uiso 1 1 calc R U . . .
H21C H 0.333697 -0.535441 0.012952 0.121 Uiso 1 1 calc R U . . .
C7 C 0.42844(11) 0.0278(3) 0.3250(2) 0.0645(9) Uani 1 1 d . . . . .
H7 H 0.448415 0.042339 0.377094 0.077 Uiso 1 1 calc R U . . .
C33 C 0.54569(11) 0.3515(4) 0.0403(3) 0.0786(12) Uani 1 1 d . . . . .
H33 H 0.568002 0.374880 0.036941 0.094 Uiso 1 1 calc R U . . .
C25 C 0.38807(11) 0.5436(3) 0.2722(3) 0.0628(9) Uani 1 1 d . . . . .
H25 H 0.368094 0.529719 0.291920 0.075 Uiso 1 1 calc R U . . .
C6 C 0.40894(11) -0.0628(3) 0.3204(2) 0.0605(9) Uani 1 1 d . . . . .
H6 H 0.416079 -0.111222 0.368436 0.073 Uiso 1 1 calc R U . . .
C10 C 0.27968(10) 0.0201(3) 0.1318(3) 0.0633(9) Uani 1 1 d . . . . .
H10 H 0.276366 -0.050864 0.138916 0.076 Uiso 1 1 calc R U . . .
C24 C 0.40634(13) 0.6369(3) 0.2956(3) 0.0697(10) Uani 1 1 d . . . . .
H24 H 0.399160 0.685302 0.332040 0.084 Uiso 1 1 calc R U . . .
C31 C 0.50020(11) 0.2179(3) 0.0098(3) 0.0676(10) Uani 1 1 d . . . . .
H31 H 0.491651 0.152654 -0.014344 0.081 Uiso 1 1 calc R U . . .
C13 C 0.29001(11) 0.2264(3) 0.1076(3) 0.0679(10) Uani 1 1 d . . . . .
H13 H 0.293382 0.297015 0.098936 0.082 Uiso 1 1 calc R U . . .
C11 C 0.25671(11) 0.0940(5) 0.1504(3) 0.0851(14) Uani 1 1 d . . . . .
H11 H 0.237886 0.072722 0.172034 0.102 Uiso 1 1 calc R U . . .
C32 C 0.53289(12) 0.2542(4) 0.0042(3) 0.0806(12) Uani 1 1 d . . . . .
H32 H 0.546420 0.213557 -0.023634 0.097 Uiso 1 1 calc R U . . .
C12 C 0.26144(12) 0.1971(4) 0.1373(3) 0.0817(13) Uani 1 1 d . . . . .
H12 H 0.245715 0.246630 0.148229 0.098 Uiso 1 1 calc R U . . .
Cl1 Cl 0.26108(4) 0.79292(13) 0.89391(12) 0.1078(5) Uani 1 1 d . . . . .
Cl2 Cl 0.21421(5) 0.97333(14) 0.85839(16) 0.1328(6) Uani 1 1 d . . . . .
C1S C 0.21580(15) 0.8366(4) 0.8668(5) 0.1019(18) Uani 1 1 d . . . . .
H1S1 H 0.201077 0.806400 0.808154 0.122 Uiso 1 1 calc R U . . .
H1S2 H 0.205809 0.814283 0.914751 0.122 Uiso 1 1 calc R U . . .
O1W O 0.47668(6) -0.0162(2) 0.15125(19) 0.0619(6) Uani 1 1 d . . . . .
O2W O 0.500000 0.9009(8) 0.250000 0.366(12) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.917(2) . ?
Cu1 O1 1.953(2) . ?
Cu1 N2 2.034(3) . ?
Cu1 N1 2.054(2) . ?
Cu1 O4 2.411(3) . ?
O4 C30 1.242(4) . ?
N3 C9 1.336(4) . ?
N3 C13 1.339(4) . ?
O3 C29 1.308(4) . ?
N1 C2 1.480(4) . ?
N1 C3 1.492(4) . ?
N1 C14 1.499(4) . ?
O1 C1 1.278(4) . ?
O2 C1 1.225(4) . ?
O5 C35 1.357(4) . ?
O5 C28 1.379(4) . ?
N2 C8 1.337(4) . ?
N2 C4 1.351(4) . ?
C15 C16 1.385(4) . ?
C15 C20 1.392(4) . ?
C15 C14 1.506(4) . ?
O6 C18 1.361(4) . ?
O6 C21 1.412(5) . ?
C17 C16 1.383(4) . ?
C17 C18 1.388(5) . ?
C17 H17 0.9300 . ?
C29 C28 1.383(4) . ?
C29 C30 1.458(4) . ?
C5 C4 1.375(4) . ?
C5 C6 1.381(5) . ?
C5 H5 0.9300 . ?
C1 C2 1.538(4) . ?
C3 C9 1.519(4) . ?
C3 C4 1.521(4) . ?
C3 H3 0.9800 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C28 C27 1.465(5) . ?
C27 C26 1.395(5) . ?
C27 C22 1.409(5) . ?
C35 C36 1.380(5) . ?
C35 C34 1.399(5) . ?
C20 C19 1.384(5) . ?
C20 H20 0.9300 . ?
C26 C25 1.384(5) . ?
C26 H26 0.9300 . ?
C30 C36 1.457(5) . ?
C9 C10 1.383(5) . ?
C18 C19 1.385(5) . ?
C22 C23 1.391(5) . ?
C22 H22 0.9300 . ?
C19 H19 0.9300 . ?
C16 H16 0.9300 . ?
C36 C31 1.407(5) . ?
C8 C7 1.382(5) . ?
C8 H8 0.9300 . ?
C34 C33 1.366(6) . ?
C34 H34 0.9300 . ?
C23 C24 1.357(6) . ?
C23 H23 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C7 C6 1.374(6) . ?
C7 H7 0.9300 . ?
C33 C32 1.388(7) . ?
C33 H33 0.9300 . ?
C25 C24 1.378(6) . ?
C25 H25 0.9300 . ?
C6 H6 0.9300 . ?
C10 C11 1.389(6) . ?
C10 H10 0.9300 . ?
C24 H24 0.9300 . ?
C31 C32 1.375(6) . ?
C31 H31 0.9300 . ?
C13 C12 1.373(7) . ?
C13 H13 0.9300 . ?
C11 C12 1.358(8) . ?
C11 H11 0.9300 . ?
C32 H32 0.9300 . ?
C12 H12 0.9300 . ?
Cl1 C1S 1.758(6) . ?
Cl2 C1S 1.757(6) . ?
C1S H1S1 0.9700 . ?
C1S H1S2 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cu1 O1 100.06(10) . . ?
O3 Cu1 N2 94.89(11) . . ?
O1 Cu1 N2 165.04(10) . . ?
O3 Cu1 N1 174.51(9) . . ?
O1 Cu1 N1 83.63(9) . . ?
N2 Cu1 N1 81.48(10) . . ?
O3 Cu1 O4 76.63(8) . . ?
O1 Cu1 O4 88.30(10) . . ?
N2 Cu1 O4 94.85(10) . . ?
N1 Cu1 O4 107.68(8) . . ?
C30 O4 Cu1 104.5(2) . . ?
C9 N3 C13 117.6(3) . . ?
C29 O3 Cu1 119.7(2) . . ?
C2 N1 C3 115.8(2) . . ?
C2 N1 C14 111.5(2) . . ?
C3 N1 C14 112.5(2) . . ?
C2 N1 Cu1 106.17(17) . . ?
C3 N1 Cu1 102.31(16) . . ?
C14 N1 Cu1 107.73(17) . . ?
C1 O1 Cu1 115.4(2) . . ?
C35 O5 C28 120.8(3) . . ?
C8 N2 C4 118.6(3) . . ?
C8 N2 Cu1 128.5(2) . . ?
C4 N2 Cu1 112.5(2) . . ?
C16 C15 C20 117.5(3) . . ?
C16 C15 C14 120.7(3) . . ?
C20 C15 C14 121.7(3) . . ?
C18 O6 C21 118.2(3) . . ?
C16 C17 C18 119.3(3) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
O3 C29 C28 122.3(3) . . ?
O3 C29 C30 118.3(3) . . ?
C28 C29 C30 119.4(3) . . ?
C4 C5 C6 118.5(3) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
O2 C1 O1 125.6(3) . . ?
O2 C1 C2 117.6(3) . . ?
O1 C1 C2 116.8(3) . . ?
N1 C3 C9 110.6(2) . . ?
N1 C3 C4 106.9(2) . . ?
C9 C3 C4 106.8(2) . . ?
N1 C3 H3 110.8 . . ?
C9 C3 H3 110.8 . . ?
C4 C3 H3 110.8 . . ?
N1 C14 C15 116.8(2) . . ?
N1 C14 H14A 108.1 . . ?
C15 C14 H14A 108.1 . . ?
N1 C14 H14B 108.1 . . ?
C15 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
N1 C2 C1 111.2(2) . . ?
N1 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N2 C4 C5 122.4(3) . . ?
N2 C4 C3 113.1(2) . . ?
C5 C4 C3 124.5(3) . . ?
O5 C28 C29 121.4(3) . . ?
O5 C28 C27 111.2(3) . . ?
C29 C28 C27 127.4(3) . . ?
C26 C27 C22 117.5(3) . . ?
C26 C27 C28 122.0(3) . . ?
C22 C27 C28 120.5(3) . . ?
O5 C35 C36 122.1(3) . . ?
O5 C35 C34 115.9(3) . . ?
C36 C35 C34 122.0(3) . . ?
C19 C20 C15 120.8(3) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C25 C26 C27 120.9(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
O4 C30 C36 122.7(3) . . ?
O4 C30 C29 120.5(3) . . ?
C36 C30 C29 116.8(3) . . ?
N3 C9 C10 123.5(3) . . ?
N3 C9 C3 115.1(3) . . ?
C10 C9 C3 121.3(3) . . ?
O6 C18 C19 116.4(3) . . ?
O6 C18 C17 124.4(3) . . ?
C19 C18 C17 119.2(3) . . ?
C23 C22 C27 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C27 C22 H22 120.0 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C17 C16 C15 122.4(3) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C35 C36 C31 118.2(3) . . ?
C35 C36 C30 119.4(3) . . ?
C31 C36 C30 122.4(3) . . ?
N2 C8 C7 121.8(3) . . ?
N2 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C33 C34 C35 118.2(4) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
C24 C23 C22 121.6(3) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
O6 C21 H21A 109.5 . . ?
O6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C6 C7 C8 119.1(3) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C34 C33 C32 121.4(4) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C24 C25 C26 120.9(4) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C7 C6 C5 119.5(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C9 C10 C11 116.8(4) . . ?
C9 C10 H10 121.6 . . ?
C11 C10 H10 121.6 . . ?
C23 C24 C25 119.1(4) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C32 C31 C36 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C36 C31 H31 119.9 . . ?
N3 C13 C12 123.1(4) . . ?
N3 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C12 C11 C10 120.7(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C31 C32 C33 120.0(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C11 C12 C13 118.3(4) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
Cl2 C1S Cl1 110.1(3) . . ?
Cl2 C1S H1S1 109.6 . . ?
Cl1 C1S H1S1 109.6 . . ?
Cl2 C1S H1S2 109.6 . . ?
Cl1 C1S H1S2 109.6 . . ?
H1S1 C1S H1S2 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O3 C29 C28 177.9(2) . . . . ?
Cu1 O3 C29 C30 -3.1(4) . . . . ?
Cu1 O1 C1 O2 171.4(3) . . . . ?
Cu1 O1 C1 C2 -8.6(3) . . . . ?
C2 N1 C3 C9 -49.8(3) . . . . ?
C14 N1 C3 C9 -179.5(2) . . . . ?
Cu1 N1 C3 C9 65.2(2) . . . . ?
C2 N1 C3 C4 -165.7(2) . . . . ?
C14 N1 C3 C4 64.5(3) . . . . ?
Cu1 N1 C3 C4 -50.8(2) . . . . ?
C2 N1 C14 C15 -71.4(3) . . . . ?
C3 N1 C14 C15 60.5(3) . . . . ?
Cu1 N1 C14 C15 172.5(2) . . . . ?
C16 C15 C14 N1 -89.8(3) . . . . ?
C20 C15 C14 N1 92.6(4) . . . . ?
C3 N1 C2 C1 137.0(2) . . . . ?
C14 N1 C2 C1 -92.8(3) . . . . ?
Cu1 N1 C2 C1 24.3(3) . . . . ?
O2 C1 C2 N1 168.1(3) . . . . ?
O1 C1 C2 N1 -11.9(4) . . . . ?
C8 N2 C4 C5 -1.3(4) . . . . ?
Cu1 N2 C4 C5 172.7(2) . . . . ?
C8 N2 C4 C3 175.7(3) . . . . ?
Cu1 N2 C4 C3 -10.3(3) . . . . ?
C6 C5 C4 N2 -0.1(4) . . . . ?
C6 C5 C4 C3 -176.8(3) . . . . ?
N1 C3 C4 N2 42.2(3) . . . . ?
C9 C3 C4 N2 -76.3(3) . . . . ?
N1 C3 C4 C5 -140.9(3) . . . . ?
C9 C3 C4 C5 100.7(3) . . . . ?
C35 O5 C28 C29 -1.1(5) . . . . ?
C35 O5 C28 C27 177.3(3) . . . . ?
O3 C29 C28 O5 -177.9(3) . . . . ?
C30 C29 C28 O5 3.2(5) . . . . ?
O3 C29 C28 C27 4.0(5) . . . . ?
C30 C29 C28 C27 -174.9(3) . . . . ?
O5 C28 C27 C26 -169.8(3) . . . . ?
C29 C28 C27 C26 8.5(5) . . . . ?
O5 C28 C27 C22 8.4(4) . . . . ?
C29 C28 C27 C22 -173.3(3) . . . . ?
C28 O5 C35 C36 -0.9(5) . . . . ?
C28 O5 C35 C34 179.4(3) . . . . ?
C16 C15 C20 C19 2.6(5) . . . . ?
C14 C15 C20 C19 -179.6(3) . . . . ?
C22 C27 C26 C25 -1.4(5) . . . . ?
C28 C27 C26 C25 176.9(3) . . . . ?
Cu1 O4 C30 C36 -175.1(3) . . . . ?
Cu1 O4 C30 C29 5.1(4) . . . . ?
O3 C29 C30 O4 -2.4(5) . . . . ?
C28 C29 C30 O4 176.6(3) . . . . ?
O3 C29 C30 C36 177.8(3) . . . . ?
C28 C29 C30 C36 -3.2(4) . . . . ?
C13 N3 C9 C10 -0.6(5) . . . . ?
C13 N3 C9 C3 -176.9(3) . . . . ?
N1 C3 C9 N3 -38.8(4) . . . . ?
C4 C3 C9 N3 77.2(3) . . . . ?
N1 C3 C9 C10 144.7(3) . . . . ?
C4 C3 C9 C10 -99.3(3) . . . . ?
C21 O6 C18 C19 167.2(4) . . . . ?
C21 O6 C18 C17 -11.6(5) . . . . ?
C16 C17 C18 O6 -178.8(3) . . . . ?
C16 C17 C18 C19 2.5(5) . . . . ?
C26 C27 C22 C23 1.7(5) . . . . ?
C28 C27 C22 C23 -176.6(4) . . . . ?
C15 C20 C19 C18 -0.2(6) . . . . ?
O6 C18 C19 C20 178.7(3) . . . . ?
C17 C18 C19 C20 -2.4(6) . . . . ?
C18 C17 C16 C15 0.1(5) . . . . ?
C20 C15 C16 C17 -2.6(5) . . . . ?
C14 C15 C16 C17 179.6(3) . . . . ?
O5 C35 C36 C31 -179.5(3) . . . . ?
C34 C35 C36 C31 0.2(6) . . . . ?
O5 C35 C36 C30 0.6(5) . . . . ?
C34 C35 C36 C30 -179.7(3) . . . . ?
O4 C30 C36 C35 -178.4(3) . . . . ?
C29 C30 C36 C35 1.4(5) . . . . ?
O4 C30 C36 C31 1.7(5) . . . . ?
C29 C30 C36 C31 -178.5(3) . . . . ?
C4 N2 C8 C7 1.1(5) . . . . ?
Cu1 N2 C8 C7 -171.8(3) . . . . ?
O5 C35 C34 C33 178.7(4) . . . . ?
C36 C35 C34 C33 -1.0(6) . . . . ?
C27 C22 C23 C24 -0.5(7) . . . . ?
N2 C8 C7 C6 0.6(6) . . . . ?
C35 C34 C33 C32 1.4(7) . . . . ?
C27 C26 C25 C24 -0.1(6) . . . . ?
C8 C7 C6 C5 -2.0(5) . . . . ?
C4 C5 C6 C7 1.8(5) . . . . ?
N3 C9 C10 C11 -0.6(5) . . . . ?
C3 C9 C10 C11 175.5(3) . . . . ?
C22 C23 C24 C25 -1.1(7) . . . . ?
C26 C25 C24 C23 1.4(6) . . . . ?
C35 C36 C31 C32 0.3(6) . . . . ?
C30 C36 C31 C32 -179.8(4) . . . . ?
C9 N3 C13 C12 0.7(6) . . . . ?
C9 C10 C11 C12 1.7(6) . . . . ?
C36 C31 C32 C33 0.1(7) . . . . ?
C34 C33 C32 C31 -0.9(7) . . . . ?
C10 C11 C12 C13 -1.6(7) . . . . ?
N3 C13 C12 C11 0.4(7) . . . . ?

_refine_diff_density_max         1.157
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.073



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuLHOAc
_database_code_depnum_ccdc_archive 'CCDC 2112720'
loop_
_audit_author_name
_audit_author_address
'Sukanta Mandal'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2021-09-28 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H21 Cu N3 O4, C H3 O'
_chemical_formula_sum            'C23 H24 Cu N3 O5'
_chemical_formula_weight         485.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      Monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.329(5)
_cell_length_b                   11.650(3)
_cell_length_c                   24.282(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.405(13)
_cell_angle_gamma                90
_cell_volume                     4624(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    11412
_cell_measurement_theta_min      2.147
_cell_measurement_theta_max      28.243

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_F_000             2016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.983
_shelx_estimated_absorpt_T_min   0.868
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            135862
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.147
_diffrn_reflns_theta_max         28.243
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11412
_reflns_number_gt                7707
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker Saint Plus'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Ortep-3 for Windows ver 2014.1 University of Glasgow 2014'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0588P)²+2.8968P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11412
_refine_ls_number_parameters     579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1380
_refine_ls_wR_factor_gt          0.1103
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu2 Cu 0.10299(2) 0.05123(3) 0.82703(2) 0.04143(10) Uani 1 1 d . . . . .
Cu1 Cu 0.33865(2) -0.04082(3) 1.15120(2) 0.05101(11) Uani 1 1 d . . . . .
O1A O 0.26920(13) 0.04573(19) 1.08519(9) 0.0594(5) Uani 1 1 d . . . . .
O1B O 0.01979(11) 0.16664(17) 0.81940(8) 0.0483(4) Uani 1 1 d . . . . .
N2B N 0.19871(13) -0.05903(19) 0.85350(9) 0.0433(5) Uani 1 1 d . . . . .
O3B O 0.05540(12) -0.01643(19) 0.74883(8) 0.0534(5) Uani 1 1 d . . . . .
N1B N 0.16026(12) 0.12229(18) 0.90747(9) 0.0397(5) Uani 1 1 d . . . . .
N3B N 0.05156(14) -0.0593(2) 0.89644(10) 0.0476(5) Uani 1 1 d . . . . .
C9B C 0.11584(16) -0.0546(2) 0.94633(11) 0.0432(6) Uani 1 1 d . . . . .
O2B O -0.03515(13) 0.2676(2) 0.87503(9) 0.0648(6) Uani 1 1 d . . . . .
C1B C 0.02049(16) 0.2097(2) 0.86842(12) 0.0460(6) Uani 1 1 d . . . . .
O3A O 0.31017(15) -0.1902(2) 1.11388(10) 0.0698(6) Uani 1 1 d . . . . .
C9A C 0.29573(18) 0.0588(3) 1.25277(12) 0.0516(7) Uani 1 1 d . . . . .
C4B C 0.23378(15) -0.0569(2) 0.91195(12) 0.0430(6) Uani 1 1 d . . . . .
C14B C 0.23527(16) 0.1942(2) 0.91638(13) 0.0482(6) Uani 1 1 d . . . . .
H14A H 0.273524 0.151086 0.902993 0.058 Uiso 1 1 calc R U . . .
H14B H 0.261073 0.207648 0.957889 0.058 Uiso 1 1 calc R U . . .
C3B C 0.18859(15) 0.0150(2) 0.94322(11) 0.0427(6) Uani 1 1 d . . . . .
H3B H 0.224792 0.034594 0.982568 0.051 Uiso 1 1 calc R U . . .
C15B C 0.21995(16) 0.3087(2) 0.88549(12) 0.0474(6) Uani 1 1 d . . . . .
N1A N 0.37193(13) 0.1186(2) 1.18774(10) 0.0483(5) Uani 1 1 d . . . . .
C2B C 0.09564(16) 0.1878(2) 0.92192(11) 0.0449(6) Uani 1 1 d . . . . .
H2B1 H 0.117998 0.260805 0.939212 0.054 Uiso 1 1 calc R U . . .
H2B2 H 0.079366 0.145291 0.950606 0.054 Uiso 1 1 calc R U . . .
C8A C 0.46544(19) -0.1902(3) 1.23951(14) 0.0597(8) Uani 1 1 d . . . . .
H8A H 0.458873 -0.244581 1.210257 0.072 Uiso 1 1 calc R U . . .
N2A N 0.42404(15) -0.0909(2) 1.22619(10) 0.0520(6) Uani 1 1 d . . . . .
C5B C 0.30372(17) -0.1202(3) 0.93996(14) 0.0544(7) Uani 1 1 d . . . . .
H5B H 0.328312 -0.116274 0.980272 0.065 Uiso 1 1 calc R U . . .
C10B C 0.11766(19) -0.1102(3) 0.99719(12) 0.0529(7) Uani 1 1 d . . . . .
H10B H 0.163414 -0.105938 1.030717 0.064 Uiso 1 1 calc R U . . .
C13B C -0.01409(18) -0.1172(3) 0.89776(13) 0.0551(7) Uani 1 1 d . . . . .
H13B H -0.059574 -0.119653 0.863988 0.066 Uiso 1 1 calc R U . . .
C16B C 0.19175(19) 0.3169(3) 0.82504(13) 0.0552(7) Uani 1 1 d . . . . .
H16B H 0.179061 0.250615 0.802514 0.066 Uiso 1 1 calc R U . . .
N3A N 0.25540(15) -0.0186(2) 1.21228(11) 0.0553(6) Uani 1 1 d . . . . .
O2A O 0.21641(14) 0.2185(2) 1.05762(10) 0.0754(7) Uani 1 1 d . . . . .
C4A C 0.43380(17) -0.0119(3) 1.26815(12) 0.0497(6) Uani 1 1 d . . . . .
C7B C 0.29886(19) -0.1938(3) 0.84746(15) 0.0608(8) Uani 1 1 d . . . . .
H7B H 0.319233 -0.241341 0.824746 0.073 Uiso 1 1 calc R U . . .
C11B C 0.0490(2) -0.1725(3) 0.99652(14) 0.0628(8) Uani 1 1 d . . . . .
H11B H 0.048555 -0.212871 1.029464 0.075 Uiso 1 1 calc R U . . .
C12B C -0.01805(19) -0.1738(3) 0.94679(14) 0.0613(8) Uani 1 1 d . . . . .
H12B H -0.065464 -0.212169 0.946019 0.074 Uiso 1 1 calc R U . . .
C14A C 0.45215(18) 0.1644(3) 1.18547(14) 0.0600(8) Uani 1 1 d . . . . .
H14C H 0.466898 0.232200 1.209935 0.072 Uiso 1 1 calc R U . . .
H14D H 0.494372 0.107221 1.201367 0.072 Uiso 1 1 calc R U . . .
C21B C 0.0931(2) 0.0207(3) 0.71669(13) 0.0554(7) Uani 1 1 d . . . . .
O4B O 0.14396(18) 0.0987(2) 0.73104(11) 0.0832(8) Uani 1 1 d . . . . .
C1A C 0.25965(17) 0.1517(3) 1.09428(13) 0.0558(7) Uani 1 1 d . . . . .
C13A C 0.18211(19) -0.0543(3) 1.21227(15) 0.0616(8) Uani 1 1 d . . . . .
H13A H 0.153584 -0.107337 1.184298 0.074 Uiso 1 1 calc R U . . .
C16A C 0.4517(2) 0.1119(3) 1.08441(17) 0.0689(9) Uani 1 1 d . . . . .
H16A H 0.456491 0.034881 1.095143 0.083 Uiso 1 1 calc R U . . .
C6B C 0.33604(19) -0.1890(3) 0.90688(16) 0.0613(8) Uani 1 1 d . . . . .
H6B H 0.382876 -0.232101 0.924789 0.074 Uiso 1 1 calc R U . . .
C15A C 0.44964(17) 0.1949(3) 1.12465(14) 0.0569(7) Uani 1 1 d . . . . .
C3A C 0.37908(17) 0.0926(3) 1.24956(12) 0.0513(7) Uani 1 1 d . . . . .
H3A H 0.401794 0.158170 1.275043 0.062 Uiso 1 1 calc R U . . .
C8B C 0.23085(18) -0.1269(3) 0.82212(13) 0.0528(7) Uani 1 1 d . . . . .
H8B H 0.206293 -0.128750 0.781759 0.063 Uiso 1 1 calc R U . . .
C5A C 0.4859(2) -0.0301(3) 1.32479(14) 0.0608(8) Uani 1 1 d . . . . .
H5A H 0.492827 0.025914 1.353319 0.073 Uiso 1 1 calc R U . . .
C2A C 0.30364(18) 0.1961(3) 1.15647(13) 0.0552(7) Uani 1 1 d . . . . .
H2A1 H 0.324733 0.272574 1.154616 0.066 Uiso 1 1 calc R U . . .
H2A2 H 0.265111 0.200602 1.177633 0.066 Uiso 1 1 calc R U . . .
C17B C 0.1824(2) 0.4226(3) 0.79816(16) 0.0639(8) Uani 1 1 d . . . . .
H17B H 0.162464 0.427059 0.757621 0.077 Uiso 1 1 calc R U . . .
C10A C 0.2652(2) 0.1021(3) 1.29415(14) 0.0656(9) Uani 1 1 d . . . . .
H10A H 0.294564 0.155223 1.321720 0.079 Uiso 1 1 calc R U . . .
C21A C 0.3591(3) -0.2256(3) 1.08921(14) 0.0677(9) Uani 1 1 d . . . . .
C22B C 0.0771(3) -0.0389(3) 0.65841(15) 0.0803(11) Uani 1 1 d . . . . .
H22A H 0.036214 -0.097110 0.653681 0.120 Uiso 1 1 calc R U . . .
H22B H 0.058291 0.016223 0.627440 0.120 Uiso 1 1 calc R U . . .
H22C H 0.126821 -0.073586 0.657243 0.120 Uiso 1 1 calc R U . . .
C6A C 0.5272(2) -0.1333(3) 1.33784(16) 0.0699(9) Uani 1 1 d . . . . .
H6A H 0.561741 -0.147987 1.375643 0.084 Uiso 1 1 calc R U . . .
C11A C 0.1891(2) 0.0637(4) 1.29326(17) 0.0795(11) Uani 1 1 d . . . . .
H11A H 0.166600 0.091438 1.320472 0.095 Uiso 1 1 calc R U . . .
C20B C 0.2383(2) 0.4086(3) 0.91788(15) 0.0646(8) Uani 1 1 d . . . . .
H20B H 0.256721 0.404778 0.958435 0.078 Uiso 1 1 calc R U . . .
C17A C 0.4465(2) 0.1432(4) 1.02740(18) 0.0790(11) Uani 1 1 d . . . . .
H17A H 0.446815 0.086904 1.000349 0.095 Uiso 1 1 calc R U . . .
C7A C 0.5172(2) -0.2142(3) 1.29484(16) 0.0690(9) Uani 1 1 d . . . . .
H7A H 0.544862 -0.283907 1.303045 0.083 Uiso 1 1 calc R U . . .
C20A C 0.4437(2) 0.3081(3) 1.10686(17) 0.0755(10) Uani 1 1 d . . . . .
H20A H 0.441744 0.365399 1.133048 0.091 Uiso 1 1 calc R U . . .
C18B C 0.2023(2) 0.5214(3) 0.83065(18) 0.0731(10) Uani 1 1 d . . . . .
H18B H 0.197177 0.592402 0.812254 0.088 Uiso 1 1 calc R U . . .
O4A O 0.42175(19) -0.1755(3) 1.09064(13) 0.0937(8) Uani 1 1 d . . . . .
C18A C 0.4409(2) 0.2559(4) 1.01168(18) 0.0843(12) Uani 1 1 d . . . . .
H18A H 0.437470 0.276539 0.973936 0.101 Uiso 1 1 calc R U . . .
C12A C 0.1470(2) -0.0151(4) 1.25243(16) 0.0723(9) Uani 1 1 d . . . . .
H12A H 0.096048 -0.041615 1.251653 0.087 Uiso 1 1 calc R U . . .
C19B C 0.2297(3) 0.5147(3) 0.89047(19) 0.0779(10) Uani 1 1 d . . . . .
H19B H 0.242430 0.581370 0.912701 0.094 Uiso 1 1 calc R U . . .
C19A C 0.4405(3) 0.3383(4) 1.05127(19) 0.0881(12) Uani 1 1 d . . . . .
H19A H 0.438001 0.415323 1.040776 0.106 Uiso 1 1 calc R U . . .
C22A C 0.3344(4) -0.3362(4) 1.0548(2) 0.1105(17) Uani 1 1 d . . . . .
H22D H 0.284131 -0.363862 1.058331 0.166 Uiso 1 1 calc R U . . .
H22E H 0.327078 -0.321908 1.014409 0.166 Uiso 1 1 calc R U . . .
H22F H 0.376530 -0.392681 1.069805 0.166 Uiso 1 1 calc R U . . .
O1S O 0.6216(4) -0.1217(6) 1.1743(3) 0.220(3) Uani 1 1 d . . . . .
C1S C 0.5899(3) -0.1601(5) 1.1206(2) 0.1101(16) Uani 1 1 d . . . . .
H1S1 H 0.580361 -0.096977 1.093778 0.165 Uiso 1 1 calc R U . . .
H1S2 H 0.539081 -0.198196 1.116204 0.165 Uiso 1 1 calc R U . . .
H1S3 H 0.627183 -0.213305 1.112621 0.165 Uiso 1 1 calc R U . . .
O2S O 0.2036(6) 0.4507(5) 1.0633(3) 0.241(3) Uani 1 1 d . . . . .
C2S C 0.1211(7) 0.4908(8) 1.0417(5) 0.232(5) Uani 1 1 d . . . . .
H2S1 H 0.090594 0.457565 1.064215 0.348 Uiso 1 1 calc R U . . .
H2S2 H 0.096850 0.468849 1.001504 0.348 Uiso 1 1 calc R U . . .
H2S3 H 0.120504 0.572896 1.044830 0.348 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu2 O1B 1.9347(19) . ?
Cu2 O3B 1.966(2) . ?
Cu2 N2B 2.026(2) . ?
Cu2 N1B 2.049(2) . ?
Cu2 N3B 2.508(2) . ?
Cu1 O1A 1.937(2) . ?
Cu1 O3A 1.948(2) . ?
Cu1 N2A 2.014(2) . ?
Cu1 N1A 2.056(2) . ?
Cu1 N3A 2.402(3) . ?
O1A C1A 1.275(4) . ?
O1B C1B 1.288(3) . ?
N2B C8B 1.341(3) . ?
N2B C4B 1.346(3) . ?
O3B C21B 1.249(4) . ?
N1B C2B 1.490(3) . ?
N1B C14B 1.501(3) . ?
N1B C3B 1.508(3) . ?
N3B C13B 1.332(4) . ?
N3B C9B 1.347(3) . ?
C9B C10B 1.385(4) . ?
C9B C3B 1.522(4) . ?
O2B C1B 1.230(3) . ?
C1B C2B 1.525(4) . ?
O3A C21A 1.259(4) . ?
C9A N3A 1.345(4) . ?
C9A C10A 1.378(4) . ?
C9A C3A 1.524(4) . ?
C4B C5B 1.388(4) . ?
C4B C3B 1.512(4) . ?
C14B C15B 1.510(4) . ?
C14B H14A 0.9700 . ?
C14B H14B 0.9700 . ?
C3B H3B 0.9800 . ?
C15B C20B 1.382(4) . ?
C15B C16B 1.388(4) . ?
N1A C2A 1.482(4) . ?
N1A C3A 1.496(4) . ?
N1A C14A 1.507(4) . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C8A N2A 1.343(4) . ?
C8A C7A 1.374(5) . ?
C8A H8A 0.9300 . ?
N2A C4A 1.342(4) . ?
C5B C6B 1.378(4) . ?
C5B H5B 0.9300 . ?
C10B C11B 1.389(4) . ?
C10B H10B 0.9300 . ?
C13B C12B 1.383(4) . ?
C13B H13B 0.9300 . ?
C16B C17B 1.377(4) . ?
C16B H16B 0.9300 . ?
N3A C13A 1.336(4) . ?
O2A C1A 1.231(4) . ?
C4A C5A 1.388(4) . ?
C4A C3A 1.516(4) . ?
C7B C6B 1.372(5) . ?
C7B C8B 1.376(4) . ?
C7B H7B 0.9300 . ?
C11B C12B 1.370(5) . ?
C11B H11B 0.9300 . ?
C12B H12B 0.9300 . ?
C14A C15A 1.505(4) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C21B O4B 1.233(4) . ?
C21B C22B 1.517(4) . ?
C1A C2A 1.537(4) . ?
C13A C12A 1.387(5) . ?
C13A H13A 0.9300 . ?
C16A C15A 1.384(5) . ?
C16A C17A 1.405(5) . ?
C16A H16A 0.9300 . ?
C6B H6B 0.9300 . ?
C15A C20A 1.381(5) . ?
C3A H3A 0.9800 . ?
C8B H8B 0.9300 . ?
C5A C6A 1.381(5) . ?
C5A H5A 0.9300 . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C17B C18B 1.373(5) . ?
C17B H17B 0.9300 . ?
C10A C11A 1.385(5) . ?
C10A H10A 0.9300 . ?
C21A O4A 1.224(5) . ?
C21A C22A 1.517(5) . ?
C22B H22A 0.9600 . ?
C22B H22B 0.9600 . ?
C22B H22C 0.9600 . ?
C6A C7A 1.374(5) . ?
C6A H6A 0.9300 . ?
C11A C12A 1.370(5) . ?
C11A H11A 0.9300 . ?
C20B C19B 1.388(5) . ?
C20B H20B 0.9300 . ?
C17A C18A 1.362(6) . ?
C17A H17A 0.9300 . ?
C7A H7A 0.9300 . ?
C20A C19A 1.378(5) . ?
C20A H20A 0.9300 . ?
C18B C19B 1.372(5) . ?
C18B H18B 0.9300 . ?
C18A C19A 1.360(6) . ?
C18A H18A 0.9300 . ?
C12A H12A 0.9300 . ?
C19B H19B 0.9300 . ?
C19A H19A 0.9300 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
O1S C1S 1.314(6) . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?
O2S C2S 1.428(11) . ?
C2S H2S1 0.9600 . ?
C2S H2S2 0.9600 . ?
C2S H2S3 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1B Cu2 O3B 97.24(8) . . ?
O1B Cu2 N2B 167.51(8) . . ?
O3B Cu2 N2B 95.09(9) . . ?
O1B Cu2 N1B 85.41(8) . . ?
O3B Cu2 N1B 175.98(8) . . ?
N2B Cu2 N1B 82.39(9) . . ?
O1B Cu2 N3B 90.07(8) . . ?
O3B Cu2 N3B 108.33(8) . . ?
N2B Cu2 N3B 84.12(8) . . ?
N1B Cu2 N3B 74.60(8) . . ?
O1A Cu1 O3A 95.06(10) . . ?
O1A Cu1 N2A 165.22(10) . . ?
O3A Cu1 N2A 99.10(10) . . ?
O1A Cu1 N1A 83.98(9) . . ?
O3A Cu1 N1A 177.09(10) . . ?
N2A Cu1 N1A 81.67(10) . . ?
O1A Cu1 N3A 96.86(10) . . ?
O3A Cu1 N3A 105.81(10) . . ?
N2A Cu1 N3A 83.37(9) . . ?
N1A Cu1 N3A 77.06(9) . . ?
C1A O1A Cu1 116.21(19) . . ?
C1B O1B Cu2 113.85(16) . . ?
C8B N2B C4B 118.9(2) . . ?
C8B N2B Cu2 130.11(19) . . ?
C4B N2B Cu2 110.98(17) . . ?
C21B O3B Cu2 109.01(19) . . ?
C2B N1B C14B 111.3(2) . . ?
C2B N1B C3B 114.56(19) . . ?
C14B N1B C3B 106.22(19) . . ?
C2B N1B Cu2 105.53(15) . . ?
C14B N1B Cu2 119.02(16) . . ?
C3B N1B Cu2 100.12(15) . . ?
C13B N3B C9B 117.2(2) . . ?
C13B N3B Cu2 140.63(19) . . ?
C9B N3B Cu2 102.20(16) . . ?
N3B C9B C10B 123.4(3) . . ?
N3B C9B C3B 115.3(2) . . ?
C10B C9B C3B 121.3(2) . . ?
O2B C1B O1B 124.5(3) . . ?
O2B C1B C2B 117.7(2) . . ?
O1B C1B C2B 117.7(2) . . ?
C21A O3A Cu1 114.1(2) . . ?
N3A C9A C10A 123.1(3) . . ?
N3A C9A C3A 114.0(2) . . ?
C10A C9A C3A 122.9(3) . . ?
N2B C4B C5B 121.4(3) . . ?
N2B C4B C3B 114.3(2) . . ?
C5B C4B C3B 124.2(3) . . ?
N1B C14B C15B 114.9(2) . . ?
N1B C14B H14A 108.5 . . ?
C15B C14B H14A 108.5 . . ?
N1B C14B H14B 108.5 . . ?
C15B C14B H14B 108.5 . . ?
H14A C14B H14B 107.5 . . ?
N1B C3B C4B 107.1(2) . . ?
N1B C3B C9B 110.7(2) . . ?
C4B C3B C9B 107.8(2) . . ?
N1B C3B H3B 110.4 . . ?
C4B C3B H3B 110.4 . . ?
C9B C3B H3B 110.4 . . ?
C20B C15B C16B 118.5(3) . . ?
C20B C15B C14B 119.5(3) . . ?
C16B C15B C14B 121.9(3) . . ?
C2A N1A C3A 115.1(2) . . ?
C2A N1A C14A 110.8(2) . . ?
C3A N1A C14A 109.8(2) . . ?
C2A N1A Cu1 105.51(16) . . ?
C3A N1A Cu1 99.67(17) . . ?
C14A N1A Cu1 115.74(19) . . ?
N1B C2B C1B 112.4(2) . . ?
N1B C2B H2B1 109.1 . . ?
C1B C2B H2B1 109.1 . . ?
N1B C2B H2B2 109.1 . . ?
C1B C2B H2B2 109.1 . . ?
H2B1 C2B H2B2 107.9 . . ?
N2A C8A C7A 122.3(3) . . ?
N2A C8A H8A 118.9 . . ?
C7A C8A H8A 118.9 . . ?
C4A N2A C8A 119.1(3) . . ?
C4A N2A Cu1 110.91(19) . . ?
C8A N2A Cu1 129.9(2) . . ?
C6B C5B C4B 118.8(3) . . ?
C6B C5B H5B 120.6 . . ?
C4B C5B H5B 120.6 . . ?
C9B C10B C11B 117.9(3) . . ?
C9B C10B H10B 121.0 . . ?
C11B C10B H10B 121.0 . . ?
N3B C13B C12B 123.3(3) . . ?
N3B C13B H13B 118.3 . . ?
C12B C13B H13B 118.3 . . ?
C17B C16B C15B 120.5(3) . . ?
C17B C16B H16B 119.7 . . ?
C15B C16B H16B 119.7 . . ?
C13A N3A C9A 118.1(3) . . ?
C13A N3A Cu1 137.1(2) . . ?
C9A N3A Cu1 104.53(19) . . ?
N2A C4A C5A 121.6(3) . . ?
N2A C4A C3A 114.6(2) . . ?
C5A C4A C3A 123.7(3) . . ?
C6B C7B C8B 118.7(3) . . ?
C6B C7B H7B 120.6 . . ?
C8B C7B H7B 120.6 . . ?
C12B C11B C10B 119.2(3) . . ?
C12B C11B H11B 120.4 . . ?
C10B C11B H11B 120.4 . . ?
C11B C12B C13B 118.9(3) . . ?
C11B C12B H12B 120.5 . . ?
C13B C12B H12B 120.5 . . ?
C15A C14A N1A 113.2(2) . . ?
C15A C14A H14C 108.9 . . ?
N1A C14A H14C 108.9 . . ?
C15A C14A H14D 108.9 . . ?
N1A C14A H14D 108.9 . . ?
H14C C14A H14D 107.8 . . ?
O4B C21B O3B 123.5(3) . . ?
O4B C21B C22B 119.5(3) . . ?
O3B C21B C22B 116.9(3) . . ?
O2A C1A O1A 124.7(3) . . ?
O2A C1A C2A 118.8(3) . . ?
O1A C1A C2A 116.4(3) . . ?
N3A C13A C12A 122.4(3) . . ?
N3A C13A H13A 118.8 . . ?
C12A C13A H13A 118.8 . . ?
C15A C16A C17A 120.4(4) . . ?
C15A C16A H16A 119.8 . . ?
C17A C16A H16A 119.8 . . ?
C7B C6B C5B 119.8(3) . . ?
C7B C6B H6B 120.1 . . ?
C5B C6B H6B 120.1 . . ?
C20A C15A C16A 117.6(3) . . ?
C20A C15A C14A 120.5(3) . . ?
C16A C15A C14A 121.9(3) . . ?
N1A C3A C4A 107.2(2) . . ?
N1A C3A C9A 109.9(2) . . ?
C4A C3A C9A 106.7(2) . . ?
N1A C3A H3A 111.0 . . ?
C4A C3A H3A 111.0 . . ?
C9A C3A H3A 111.0 . . ?
N2B C8B C7B 122.4(3) . . ?
N2B C8B H8B 118.8 . . ?
C7B C8B H8B 118.8 . . ?
C6A C5A C4A 118.5(3) . . ?
C6A C5A H5A 120.7 . . ?
C4A C5A H5A 120.7 . . ?
N1A C2A C1A 110.5(2) . . ?
N1A C2A H2A1 109.6 . . ?
C1A C2A H2A1 109.6 . . ?
N1A C2A H2A2 109.6 . . ?
C1A C2A H2A2 109.6 . . ?
H2A1 C2A H2A2 108.1 . . ?
C18B C17B C16B 120.6(3) . . ?
C18B C17B H17B 119.7 . . ?
C16B C17B H17B 119.7 . . ?
C9A C10A C11A 117.7(3) . . ?
C9A C10A H10A 121.1 . . ?
C11A C10A H10A 121.1 . . ?
O4A C21A O3A 124.1(3) . . ?
O4A C21A C22A 120.4(4) . . ?
O3A C21A C22A 115.5(4) . . ?
C21B C22B H22A 109.5 . . ?
C21B C22B H22B 109.5 . . ?
H22A C22B H22B 109.5 . . ?
C21B C22B H22C 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
C7A C6A C5A 119.9(3) . . ?
C7A C6A H6A 120.1 . . ?
C5A C6A H6A 120.1 . . ?
C12A C11A C10A 120.2(3) . . ?
C12A C11A H11A 119.9 . . ?
C10A C11A H11A 119.9 . . ?
C15B C20B C19B 120.6(3) . . ?
C15B C20B H20B 119.7 . . ?
C19B C20B H20B 119.7 . . ?
C18A C17A C16A 120.2(4) . . ?
C18A C17A H17A 119.9 . . ?
C16A C17A H17A 119.9 . . ?
C8A C7A C6A 118.7(3) . . ?
C8A C7A H7A 120.7 . . ?
C6A C7A H7A 120.7 . . ?
C19A C20A C15A 121.6(4) . . ?
C19A C20A H20A 119.2 . . ?
C15A C20A H20A 119.2 . . ?
C19B C18B C17B 119.5(3) . . ?
C19B C18B H18B 120.2 . . ?
C17B C18B H18B 120.2 . . ?
C19A C18A C17A 119.9(4) . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C11A C12A C13A 118.5(3) . . ?
C11A C12A H12A 120.8 . . ?
C13A C12A H12A 120.8 . . ?
C18B C19B C20B 120.2(3) . . ?
C18B C19B H19B 119.9 . . ?
C20B C19B H19B 119.9 . . ?
C18A C19A C20A 120.3(4) . . ?
C18A C19A H19A 119.9 . . ?
C20A C19A H19A 119.9 . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13B N3B C9B C10B 2.7(4) . . . . ?
Cu2 N3B C9B C10B -176.4(2) . . . . ?
C13B N3B C9B C3B -178.5(2) . . . . ?
Cu2 N3B C9B C3B 2.5(3) . . . . ?
Cu2 O1B C1B O2B -165.9(2) . . . . ?
Cu2 O1B C1B C2B 14.3(3) . . . . ?
C8B N2B C4B C5B 2.2(4) . . . . ?
Cu2 N2B C4B C5B -176.0(2) . . . . ?
C8B N2B C4B C3B -175.3(2) . . . . ?
Cu2 N2B C4B C3B 6.5(3) . . . . ?
C2B N1B C14B C15B -52.9(3) . . . . ?
C3B N1B C14B C15B -178.2(2) . . . . ?
Cu2 N1B C14B C15B 70.1(3) . . . . ?
C2B N1B C3B C4B 163.8(2) . . . . ?
C14B N1B C3B C4B -73.0(2) . . . . ?
Cu2 N1B C3B C4B 51.4(2) . . . . ?
C2B N1B C3B C9B 46.5(3) . . . . ?
C14B N1B C3B C9B 169.7(2) . . . . ?
Cu2 N1B C3B C9B -65.8(2) . . . . ?
N2B C4B C3B N1B -40.8(3) . . . . ?
C5B C4B C3B N1B 141.8(3) . . . . ?
N2B C4B C3B C9B 78.4(3) . . . . ?
C5B C4B C3B C9B -99.0(3) . . . . ?
N3B C9B C3B N1B 39.8(3) . . . . ?
C10B C9B C3B N1B -141.3(3) . . . . ?
N3B C9B C3B C4B -77.0(3) . . . . ?
C10B C9B C3B C4B 101.9(3) . . . . ?
N1B C14B C15B C20B 118.0(3) . . . . ?
N1B C14B C15B C16B -65.4(3) . . . . ?
C14B N1B C2B C1B 113.6(2) . . . . ?
C3B N1B C2B C1B -125.9(2) . . . . ?
Cu2 N1B C2B C1B -16.8(2) . . . . ?
O2B C1B C2B N1B -176.9(2) . . . . ?
O1B C1B C2B N1B 2.9(3) . . . . ?
C7A C8A N2A C4A 0.5(5) . . . . ?
C7A C8A N2A Cu1 -174.4(2) . . . . ?
N2B C4B C5B C6B -1.9(4) . . . . ?
C3B C4B C5B C6B 175.3(3) . . . . ?
N3B C9B C10B C11B -0.9(5) . . . . ?
C3B C9B C10B C11B -179.7(3) . . . . ?
C9B N3B C13B C12B -1.6(5) . . . . ?
Cu2 N3B C13B C12B 176.9(2) . . . . ?
C20B C15B C16B C17B 0.0(5) . . . . ?
C14B C15B C16B C17B -176.6(3) . . . . ?
C10A C9A N3A C13A 0.4(5) . . . . ?
C3A C9A N3A C13A 179.2(3) . . . . ?
C10A C9A N3A Cu1 175.2(3) . . . . ?
C3A C9A N3A Cu1 -6.0(3) . . . . ?
C8A N2A C4A C5A 0.3(4) . . . . ?
Cu1 N2A C4A C5A 176.1(2) . . . . ?
C8A N2A C4A C3A -175.3(3) . . . . ?
Cu1 N2A C4A C3A 0.5(3) . . . . ?
C9B C10B C11B C12B -1.9(5) . . . . ?
C10B C11B C12B C13B 2.9(5) . . . . ?
N3B C13B C12B C11B -1.1(5) . . . . ?
C2A N1A C14A C15A -50.8(3) . . . . ?
C3A N1A C14A C15A -178.9(3) . . . . ?
Cu1 N1A C14A C15A 69.2(3) . . . . ?
Cu2 O3B C21B O4B -8.8(4) . . . . ?
Cu2 O3B C21B C22B 168.1(2) . . . . ?
Cu1 O1A C1A O2A -178.5(3) . . . . ?
Cu1 O1A C1A C2A -0.7(3) . . . . ?
C9A N3A C13A C12A -0.4(5) . . . . ?
Cu1 N3A C13A C12A -173.0(3) . . . . ?
C8B C7B C6B C5B 1.6(5) . . . . ?
C4B C5B C6B C7B 0.0(5) . . . . ?
C17A C16A C15A C20A -1.0(5) . . . . ?
C17A C16A C15A C14A 177.9(3) . . . . ?
N1A C14A C15A C20A 102.9(3) . . . . ?
N1A C14A C15A C16A -75.9(4) . . . . ?
C2A N1A C3A C4A 163.6(2) . . . . ?
C14A N1A C3A C4A -70.6(3) . . . . ?
Cu1 N1A C3A C4A 51.4(2) . . . . ?
C2A N1A C3A C9A 48.1(3) . . . . ?
C14A N1A C3A C9A 173.8(2) . . . . ?
Cu1 N1A C3A C9A -64.2(2) . . . . ?
N2A C4A C3A N1A -37.0(3) . . . . ?
C5A C4A C3A N1A 147.6(3) . . . . ?
N2A C4A C3A C9A 80.7(3) . . . . ?
C5A C4A C3A C9A -94.8(3) . . . . ?
N3A C9A C3A N1A 47.0(3) . . . . ?
C10A C9A C3A N1A -134.1(3) . . . . ?
N3A C9A C3A C4A -68.9(3) . . . . ?
C10A C9A C3A C4A 110.0(3) . . . . ?
C4B N2B C8B C7B -0.5(4) . . . . ?
Cu2 N2B C8B C7B 177.3(2) . . . . ?
C6B C7B C8B N2B -1.4(5) . . . . ?
N2A C4A C5A C6A -1.1(5) . . . . ?
C3A C4A C5A C6A 174.1(3) . . . . ?
C3A N1A C2A C1A -136.8(3) . . . . ?
C14A N1A C2A C1A 98.0(3) . . . . ?
Cu1 N1A C2A C1A -28.0(3) . . . . ?
O2A C1A C2A N1A -161.3(3) . . . . ?
O1A C1A C2A N1A 20.7(4) . . . . ?
C15B C16B C17B C18B 1.2(5) . . . . ?
N3A C9A C10A C11A -0.3(5) . . . . ?
C3A C9A C10A C11A -179.1(3) . . . . ?
Cu1 O3A C21A O4A 3.8(5) . . . . ?
Cu1 O3A C21A C22A -174.4(3) . . . . ?
C4A C5A C6A C7A 1.1(5) . . . . ?
C9A C10A C11A C12A 0.3(6) . . . . ?
C16B C15B C20B C19B -0.7(5) . . . . ?
C14B C15B C20B C19B 176.0(3) . . . . ?
C15A C16A C17A C18A 1.2(5) . . . . ?
N2A C8A C7A C6A -0.5(5) . . . . ?
C5A C6A C7A C8A -0.3(5) . . . . ?
C16A C15A C20A C19A -0.5(5) . . . . ?
C14A C15A C20A C19A -179.4(3) . . . . ?
C16B C17B C18B C19B -1.7(6) . . . . ?
C16A C17A C18A C19A 0.0(6) . . . . ?
C10A C11A C12A C13A -0.4(6) . . . . ?
N3A C13A C12A C11A 0.4(6) . . . . ?
C17B C18B C19B C20B 0.9(6) . . . . ?
C15B C20B C19B C18B 0.3(6) . . . . ?
C17A C18A C19A C20A -1.5(6) . . . . ?
C15A C20A C19A C18A 1.8(6) . . . . ?

_refine_diff_density_max         0.566
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.057



